Central Field Definition Table
The table below contains an alphabetically indexed central
listing of all fields contained in the most recent versions of all DSSTox Structure Data (SDF) Files currently offered
for download elsewhere on this website. DSSTox Standard Chemical Fields
are included in this listing but are separately designated. For each field
indexed in this table, the NAMEID of the DSSTox SDF file(s) in which the field is contained
is listed under the column DSSTox SDF, linking
to the main informational NAMEID SDF Download Page. Some fields in this consolidated table provide abbreviated content
compared to that contained within the NAMEID_FieldDefFile (NAMEID=CPDBAS, etc.) reference document for DSSTox Database Files. If a field is indicated to be a DSSTox Standard Chemical
Field (yellow highlighted), a link is provided to the main reference document:
DSSTox Standard
Chemical Field Definition Table. If a field is indicated to be a DSSTox
Standard Toxicity Field (light blue highlighted), a link is provided to
the More on DSSTox
Standard Toxicity Fields information page. More >
Download an MS Excel (2003) version of this table: FieldDefinitionTable_wURLs_06Mar2009.xls
Field Name | Field Type | DSSTox SDF | Units | Allowable Values |
Description |
ActivityCategory_ ER_RBA |
defined text | NCTRER | _ | active strong/ active medium/ active weak/ slight binder/ inactive/ |
For purposes of SAR analysis, Fang et al. (2001) divided the NCTRER data set into five main activity categories: active strong (ER_RBA > 1), active medium (1> ER_RBA > 0.01), active weak (0.01 > ER_RBA > 1E-5), slight binder (max< 50% inhibition or ER_RBA< 1E-5) inactive (no activity, equates with NA designation) |
ActivityCategory_ MCASE_mg |
defined text | FDAMDD | _ | High/ High-Moderate/ Moderate/ Low |
The Main Citation (Matthews et al, 2004) reported two different sets of activity classification cutoffs used for separate MCASE analyses of “Inactives” and “Actives”. These cutoffs correspond reasonably closely between High and Marginal categories, and almost exactly between Marginal and Low categories in that study. To assist users in identifying both “Active” and “Inactive” classifications from that earlier study, we assigned ActivityCategory_MCASE_mg values to High, High-Moderate, Moderate, and Low, where the High-Moderate category is the only set of compounds that are categorized differently in the two MCASE analyses:
High (0.00001-2.49 mg) |
ActivityCategory_ MRDD_mmol
|
defined text | FDAMDD | _ | High/ High-Moderate/ Moderate/ Low-Moderate/ Low |
Based on ActivityScore_FDAMDD 100 scale, provides qualitative estimate of activity or potency of chemical within data file; ActivityScore_FDAMDD range listed along with Dose_MRDD_mmol range for each activity category: High (100-50.1) = (1.3E-8 to 3.6E-4 mmol) High-Moderate (49-45) = (3.7E-4 to 1.0E-3 mmol) Moderate (44-30) = (1.1E-3 to 2.2E-2 mmol) Low-Moderate (29-25) = (2.3E-2 to 6.3E-2 mmol) Low (24-0) = (6.4E-2 to 1.1E+1 mmol) Abbreviations in field entries eliminated (FDAMDD_v3a). |
ActivityCategory_ Rationale_ChemClass _ERB |
memo | NCTRER | _ | Text | Qualitative structure-activity rationale relating what is known or inferred concerning the structural basis for estrogenic activity within each of the 20 structural subclasses (ChemClass_ERB). Brief narrative statement intended to summarize the lengthier discussion in Fang et al. (2001). |
ActivityConcernLevel_ Carcinogenicity
|
defined text | DBPCAN | _ | High/ High-Moderate/ Moderate/ Low-Moderate/ Marginal/ Low/ |
Concern level predictions are based on expert judgement relative to known carcinogens and using principles of mechanism-based structure-activity analysis. Factors taken into consideration include structural analogy to known carcinogens, toxicokinetic and toxicodynamic factors, potency indicators for a structural analog (such as multispecies, multitarget carcinogens), short-term test data, and metabolic activation. Concern levels are:
Activities are mapped in ActivityOutcome_DBPCAN as: Low=inactive, Marginal=inconclusive, Low-Moderate to High = active. |
ActivityConcernLevel_ Rationale |
memo | DBPCAN | _ | Text | Concise narrative statement summarizing evidence supporting the prediction of carcinogenic potential for the DBP chemical. Rationale is derived from mechanism-based SAR analysis, and is strongly reliant on identification of one or a few close structural analogs with known carcinogenicity and supplemented by extensive literature search for genotoxicity and other data. |
ActivityConcernLevel_ RationaleSource |
defined text | DBPCAN | _ | Table 5/ Table 6/ Table 7/ Table 9/ author communication/ |
Source of rationale narrative, either from Main Citation (Tables 5,6,7, or 9) or from supplemental material provided by author communication. |
ActivityOutcome_ CPDBAS_Dog_Primates |
defined text | CPDBAS | _ | active/ inactive/ blank |
An assignment of categorical carcinogenic activity based on evidence for or against activity within the species group in TargetSites_Dog, .._Rhesus, .._Cynomolgus as provided in the CPDB Summary Table:
New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b) |
ActivityOutcome_
|
defined text |
CPDBAS |
_ | active/ inactive/ blank
|
An assignment of categorical carcinogenic activity based on evidence for or against activity within the species group in TargetSites_Hamster_Male, .._Female, .._Both as provided in the CPDB Summary Table: New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b) |
|
defined text |
CPDBAS |
_ | active/ | An assignment of categorical carcinogenic activity based on evidence for or against activity within the species group inTargetSites_Mouse_Male, .._Female, .._Both as provided in the CPDB Summary Table: New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b) |
ActivityOutcome_ CPDBAS_MultiCellCall |
defined text | CPDBAS | _ | active/ inactive/ blank |
An assignment of categorical carcinogenic activity based on multicell evidence for or against activity across TargetSites_species fields (e.g., TargetSites_Rat_Male):
See also ActivityOutcome_CPDBAS_MultiCellCall_Details. Field name and entries modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_MultiCellCall |
ActivityOutcome _CPDBAS_MultiCellCall _Details
|
defined text | CPDBAS | _ | multisite active, multisex active, multispecies active/ multisex inactive, multispecies inactive/ blank |
Details pertaining to ActivityOutcome_CPDBAS_MultiCellCall:
"active" entry indicates one or more of the following are listed:
"inactive" entry indicates one or more of the following are listed:
"blank" or null entry indicates neither condition for multicell activity nor multicell inactivity met in ActivityOutcome_CPDBAS_MultiCellCall. Field name modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_MultiCellCall_Details |
ActivityOutcome_ CPDBAS_Mutagenicity
|
defined text | CPDBAS | _ | active/ inactive/ blank |
Summary mutagenicity determination in the CPDB Summary Table that is based on overall evaluations (not strain-specific for Salmonella) from two sources of overall evaluations, using the following rules: A "blank" or null entry for a chemical indicates no evaluation of mutagenicity from either source. |
|
defined text |
CPDBAS |
_ | active/ inactive/ unspecified/ blank | An assignment of carcinogenic categorical activity based on evidence for or against activity within the species group in TargetSites_Rat_Male, .._Female, .._Both as provided in the CPDB Summary Table: New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b) |
ActivityOutcome_
|
defined text |
CPDBAS |
_ | active/ inactive/ unspecified/ | An assignment of categorical carcinogenic activity based on minimal evidence for or against activity across TargetSites_species fields (e.g., TargetSites_Rat_Male): "active" = one or more TD50 and tumor site listed for one or more carcinogenicity sex/species cell (e.g., Rat Male, Rat Female, etc);Field name and entries modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_SingleCellCall |
ActivityOutcome_ DBPCAN
|
defined text | DBPCAN | _ | active/ inactive/ inconclusive/ |
Activity Outcome maps ActivityConcernLevel_Carcinogenicity as follows:
New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (DBPCAN_v4b) |
ActivityOutcome_ EPAFHM
|
defined text | EPAFHM | _ | active/ |
Categorical activity measure based on reported LC50_mg:
New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (EPAFHM_v4b) |
ActivityOutcome_ KIERBL
|
defined text | KIERBL | _ | active/ inactive/ inconclusive/ |
Categorical activity measure based on reported Ki_microM_mean:
Summary activity ranking for use in PubChem and structure-activity relationship studies. |
ActivityOutcome_ NCTRER
|
defined text | NCTRER | _ | active/ inactive/ inconclusive/ |
Categorical activity measure based on reported LOG_ER_RBA and ActivityCategory_ER_RBA
New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (NCTRER_v4b) |
ActivityScore_CPDBAS_Hamster | integer | CPDBAS | _ | INTEGER [0-100]
blank |
If ActivityOutcome_CPDBAS_Hamster is "active": ActivityScore is mapping of LOG10 (1 / TD50_Hamster_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest: ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))] If ActivityOutcome_CPDBAS_Hamster is "inactive":
For ActivityOutcome "blank" or null, no ActivityScore is reported. Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b) |
|
integer |
CPDBAS |
_ | INTEGER [0-100] blank |
If ActivityOutcome_CPDBAS_Mouse is "active": ActivityScore is mapping of LOG10 (1 / TD50_Mouse_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest: ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))] If ActivityOutcome_CPDBAS_Mouse is either "inactive" or "unspecified":
If activity is reported but no TD50_Mouse_mmol value is computed, such as for a mixture:
For ActivityOutcome "blank" or null, no ActivityScore is reported. Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b) |
ActivityScore_CPDBAS_Rat | integer | CPDBAS | _ | INTEGER [0-100]
blank |
If ActivityOutcome_CPDBAS_Rat is "active": ActivityScore is mapping of LOG10 (1 / TD50_Rat_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest:
If ActivityOutcome_CPDBAS_Rat is either "inactive" or "unspecified":
If activity is reported but no TD50_Rat_mmol value is computed, such as for a mixture, the ActivityScore is assigned the activity value "50". For ActivityOutcome "blank" or null, no ActivityScore is reported. Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b) |
ActivityScore_DBPCAN | integer | DBPCAN | _ | INTEGER [0-90] | Activity Score is assigned based on ActivityConcernLevel _Carcinogenicity as follows (using highest route of exposure estimate):
High=90;Field added consistent with PUBCHEM_ACTIVITY_SCORE field (DBPCAN_v4b) |
ActivityScore_ EPAFHM
|
defined text | EPAFHM | _ | INTEGER [0-100] | Mapping of LOG10 (1/LC50_mmol) activity values spanning activity range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest:
If ActivityOutcome_EPAFHM is "active:Field added consistent with PUBCHEM_ACTIVITY_SCORE field (EPAFHM_v4b) |
ActivityScore_FDAMDD
|
integer | FDAMDD | INTEGER [1-100] | Mapping of LOGINV_MRDD_mmol spanning activity range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest potency:
ActivityScore = INTEGER[100 * ((LOGINV_MRDD_mmol - MIN)/(MAX – MIN))]Field modified to be consistent with PUBCHEM_ACTIVITY_SCORE field (FDAMDD_v3b), formerly N100_MRDD_mmol |
|
ActivityScore_KIERBL
|
integer | KIERBL | INTEGER [0-100] | Mapping of LOG10 (Ki_microM_mean) activity values spanning activity range [MAX, MIN] onto Integer 10-100 Activity range. ActivityScore 100 corresponds to the natural ligand for ER (17-β-estradiol), which has the lowest Ki value indicative of the strongest binder. ActivityScore 10 corresponds to largest Ki value indicative of the weakest binder.
Summary activity ranking for use in PubChem and structure-activity relationship studies. |
|
ActivityScore_ NCTRER
|
defined text | NCTRER | _ | INTEGER [0-100] | Mapping of LOG_ER_RBA values >1E-5, spanning activity range [MIN, MAX] onto Integer 20-100 Activity range, where 100 is highest potency and 20 is lowest active potency.
If ActivityOutcome_NCTRER is "active:Field added consistent with PUBCHEM_ACTIVITY_SCORE field (NCTRER_v4b) |
Analog_CASRN | text | DBPCAN | _ | ######-##-# | CASRN of primary structural analog cited in SAR rationale for carcinogenic potential prediction, corresponding to Analog_ChemicalName. |
Analog_ ChemicalName |
memo | DBPCAN | _ | Text | Chemical name of primary structural analog cited in ActivityConcernLevel_Rationale for SAR carcinogenic potential prediction listed in Table 1 of Main Citation. |
Analog_SMILES | memo | DBPCAN | _ | Text | SMILES code of primary structural analog cited in SAR rationale for carcinogenic potential prediction, corresponding to Analog_ChemicalName. See also More on SMILES. |
Assay_Target | defined text | DSSTox Standard Toxicity Field | _ | KIERBL: Rat uterine cytosol (RUC) estrogen receptor (ER) |
Field is used to label all records in the database, generally with the same entry, and is designed to facilitate record identification for cross-database structure searching. Field entry refers to the assay target (tissue and receptor) in the case of receptor-based assays and is intended provide assay-specific annotation for resources such as EPA ACToR and PubChem . Field is not included in database if the study did not involve a target receptor-based assay. |
BindingCurve_Details
|
defined text | KIERBL | _ | text | Additional details pertaining to BindingCurve_Group classification of competitive binding curves based on secondary Ki analysis. Note that binding curve classification factors into final determination of Ki_microM_mean (i.e., true competitive binding determination required complete or partial binding curves), but even a complete binding curve did not necessarily correspond to true competitive binding as determined by secondary analysis. Confounding results may be due to chemicals that: alter the stability of the assay by changing the buffer pH, denature the estrogen receptor (ER), or disrupt ER-binding kinetics. |
BindingCurve_Group
|
defined text | KIERBL | _ | Complete/ |
General classification of competitive binding curves based on secondary Ki analysis (see Ki_microM_mean). See BindingCurve_Details for further details pertaining to this classification. Abbreviated text entries corresponding to Groups A-E in Table 1 of Main Citation, Laws et al. (2006).
|
ChemClass_DBP
|
defined text | DBPCAN | _ | Acetate of haloalcohols/ Haloacids/ Haloaldehydes/ Haloamines and haloamides/ Haloethers/ Halofuranones and related compounds/ Halogenated aromatics/ Haloalkanes and haloalkenes/ Haloketones/ Halonitriles/ Halonitroalkanes/ Inorganics/ Nonhalogenated ketones/ Nonhalogenated aldehydes/ Nonhalogenated acids/ Nonhalogenated aromatics/ Other halogenated organics/ Other nonhalogenated organics/ |
Chemical classification categories considered in analog searches and in developing structure-activity relationship (SAR) rationales for predicting carcinogenic potential rankings. |
ChemClass_ERB
|
defined text | NCTRER | _ | Steroids With aromatic A ring/ Without aromatic A ring/ DES DES derivatives/ Hexestrol derivatives/ Triphenylethylenes/Phytoestrogens Flavones/ Flavas/ Isoflavones/ Coumestans/ Chalconoids/ Mycoestrogens/ Diphenylmethanes Diphenolalkanes/ Benzophes/ DDTs/ Biphenyls PCBs/ Nonchlorinated/ Phenols Alkyl/ Parabens/ Alkyloxy/ Misc/ |
Six main estrogenic receptor binding (ERB) structural classes with subclass designations utilized in the study of Fang et al. (2001). “Misc” (Miscellaneous) category contains structurally diverse compounds that do not fit into one of the six main structural classes. Main structural class (e.g., Phytoestrogens) is listed before subclass, as in, e.g., Phytoestrogens Flavones or Biphenyls PCBs |
ChemClass_FHM
|
defined text | EPAFHM | _ | Alkanes/ Alkenes/ Saturated Hydrocarbons/ Unsaturated Hydrocarbons/ Basic Ethers/ Diphenyl Ethers/ Cyclic Ethers/ Basic Alcohols/ Alkene Alcohols/ Alkyne Alcohols/ Diols/ Aldehydes/ Basic Ketones/ beta Diketones/ Cyclic Ketones/ Carboxylic Acids/ Basic esters/ Phthalates/ Amides/ Acrylates/ Nitriles/ Primary aliphatic amines/ Secondary aliphatic amines/ Tertiary aliphatic amines/ Primary aromatic amines/ Secondary aromatic amines/ Tertiary aromatic amines/ Azine compounds/ Sulfides/ Disulfides/ Sulfo compounds/ Benzenes/ Chlorinated Benzenes/ Phenols/ Chlorinated Phenols/ Piperazines/ Pyrimidines/ Pyridines/ Triazines/ 5 Membered ring aliphatics/ 5 Membered ring aromatics/ Multiple heteroatom compounds/ Heterocyclic sulfur compounds/ Anilides and Ureas/ Phosphorous compounds/ Quaternary ammonium compounds/ Carbamates/ Other pesticides/ Barbitals/ DEAS complex structures/ |
Standard organic chemical class designations of the sort used in traditional QSAR studies. These class designations are only provided for information purposes in EPAFHM and were not used in the construction of MOA classes or derivation of QSARs for this study. |
ChemClass_MRDD_ grouping |
text | FDAMDD | _ | Astromicin Bephenium Betamethasone Cefamandole ... |
non- blank entry only when closely related chemical derivatives are a member of a group assigned the same MRDD activity, Dose_MRDD_mg, within the data file. All members of the group are assigned a common ChemClass_MRDD_grouping name and ChemicalReplicateCount values ranging from “1 of n” to “n of n”, where n is the number of derivatives included in the ChemClass MRDD_grouping. |
ChemicalNote | memo | DSSTox Standard Chemical Field | _ | Text, ammonium, stereochem, tautomeric form, zwitterion, etc. |
Note provides additional information related to tested substance, e.g., when uncertainty exists in chemical name or CAS number, parent structure is “ammonium” ion, tautomeric forms are known to exist, mixture characteristics are known, “stereochem” information is known (e.g., cis, trans, Z, E, R, S), CAS of parent salt or complex is known, common chemical name synonym, etc. Field has been purged of any Source-specific information, to be applicable to Test Substance in all DSSTox data files (June 2007). |
ChemicalPage_URL
|
URL | CPDBAS HPVISD NTPBSI |
_ | URL | Internet URL website address for chemical-specific data or content. URL was checked at time of DSSTox data file publication. Please send DSSTox Error Report if website URL address no longer works or is changed. URLs were previously included in general field Website_URL; new field added (October 2007). |
ChemicalReplicate Count
|
defined text | FDAMDD TOXCST |
_ | 1/ # of #total |
Counter field specifying instances of replicates or related forms in the data file (i.e. structurally related chemicals assigned the same activity in FDAMDD or duplicate/triplicate sets in TOXCST). Entry is “1” in first case of unique substance, parent structure, or 2D structure. If replicates or related forms exist, entry is a counter number (1,2,3, etc) followed by “of” and the total number of replicates or related forms for that case., e.g., |
Chemical_StudyType | defined text | ARYEXP GEOGSE |
_ | Treatment; |
A DSSTox designation assigned to the role of the chemical substance associated with a gene expression experiment contained within the ArrayExpress (ARYEXP) and GEO (GEOGSE) public resources. Only those experiments for which designations include "Treatment" are included in the published DSSTox data files for ArrayExpress and GEO. Treatment = a chemical exposure-related experiment in which obtaining gene expression results of chemical treatment is the main focus of the experiment; Reference= the chemical is used as a reference for the study and is not the main focus of the experiment; Combination_Treatment= the study involves more than a single chemical exposure in which gene expression results from multiple chemical treatments are the main focus of the experiment. Combination_TreatmentANDTreatment (or Reference)= the study involves both conditions stated above. Note that all chemical-associated experiments (i.e., with Chemical_StudyType entries that include Reference, Vehicle, Media, Not_Enough_Information) are included in the DSSTox Auxiliary data files, ARYEXP_Aux and GEOGSE_Aux. |
CLOGP | numeric | EPAFHM | _ | # | Logarithm of the octanol:water partition coefficient (LogP) computed using the semiempirical fragment-based method applied in the CLOGP software [2], unless "measured logP" appears in MLOGP field in which case the measured LogP value is provided in the CLOGP field from the STARLIST database of CLOGP. |
Dose_MRDD_mg
|
numeric | FDAMDD | mg/kg-bw/day | # | Maximum recommended daily dose (or maximum recommended therapeutic dose) values were determined from pharmaceutical clinical trials that employed an oral route of exposure and daily treatments, usually for 3-12 months. Drugs were given as single or divided dose treatment regimens to achieve desired pharmacological effects. Roughly 5% of the pharmaceuticals in the FDAMDD data filewere antineoplastics and anesthetics and were administered intravenously and/or intramuscularly. When separate MRDDs were reported for different routes of exposure, only the oral MRDD was included in the data file and only MRDD values reported for the average adult patient were used. Pharmaceuticals that are administered orally are usually tested over a limited range of doses and have MRDDs reported as mg/day. The mg/day unit was converted to mg/kg-body weight (bw)/day based upon an average adult weighing 60 kg. In contrast, the dose unit for most antineoplastic drug MRDDs is reported as mg/m 2 which was converted to mg/kg-bw/day using the formula mg/kg-bw/day = mg/m 2/37 for an average adult. Additionally, a few drugs had MRDDs reported in parts per million (ppm) which were converted to mg/kg-bw/day on the basis that 1000 ppm equals 25 mg/kg-bw/day for an average 60 kg adult. These MRDD values were the basis of the QSAR analysis in (Matthews et al, 2004).
MRDD values were extracted from Martindale: The Extra Pharmacopoeia (1973, 1983, and 1993) and The Physicians' Desk Reference (1995 and 1999). |
Dose_MRDD_mmol | numeric | FDAMDD | mmol/kg-bw/day | # | Maximum recommended daily dose measure, Dose_MRDD_mg, converted to millimoles:
Dose_MRDD_mmol = Dose_MRDD_mg / STRUCTURE_MolecularWeight Note that this mg to mmol conversion in FDAMDD assumes that the compound dose in mg corresponds to the dose of the active ingredient in a formulation. |
DrinkingWater_ ExtrapolationMethod _Notes |
memo | IRISTR | _ | Text | Lists extrapolation method used to compute Oral Slope Factor and additional details of this calculation. May also list any additional Oral Slope Factors and Unit Risks for this substance, indication of extra risk, and units. Extrapolation methods include, e.g., linearized multi-stage procedure, one-hit with time factor, multistage model with Benchmark Dose modeling, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). "blank" or null entry indicates no oral slope factor determined. |
DrinkingWater _OralSlope_Assessed |
integer | IRISTR | _ | 1/ 0/ |
Value indicates whether drinking water oral exposure Slope Factor was assessed (1) or not (0) for this substance. See DrinkingWater_OralSlopeFactor_mg_per_kg_day for definition of drinking water Oral Slope Factor. |
DrinkingWater_ OralSlopeFactor_ mg_per_kg_day |
numeric | IRISTR | mg/kg- bw/day |
# | Slope Factor refers to an upper bound, approximating a 95% confidence limit, on the increased cancer risk from a lifetime exposure to an agent. This estimate, usually expressed in units of proportion (of a population) affected per mg/kg-day, is generally reserved for use in the low-dose region of the dose-response relationship, that is, for exposures corresponding to risks less than 1 in 100. Values reported here are computed from oral drinking water exposure data and expressed in units of mg/kg-(body weight) per day. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). "blank" or null entry indicates no oral slope factor determined. |
DrinkingWater_ OralSlopeFactor_ mmol_per_kg_day |
numeric | IRISTR | mmol/kg-bw/day | # | DrinkingWater_OralSlopeFactor_mg_per_kg_day value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: DrinkingWater_OralSlopeFactor_mg_per_kg_day / STRUCTURE_MolecularWeight molar units should be used for any structure-activity relationship comparisons. "blank" or null entry indicates no oral slope factor determined or substance is a mixture not suitable for molar unit conversion. |
DrinkingWater _PrecursorEffect _TumorType |
text | IRISTR | _ | Text, e.g.: abdominal cavity sarcomas; brain and spinal cord astrocytomas; Zymbal gland carcinomas; stomach papillomas; stomach carcinomas; CNS; mammary gland; thyroid gland; uterus; pelvis carcinomas; urinary bladder papillomas; thyroid adenomas; thyroid carcinomas; forestomach papillomas; forestomach carcinomas forestomach; leukemia; hemangiosarcomas; … Information reviewed but value not estimated; refer to IRIS Summary./ Not assessed under the IRIS program./ |
Listing of the pre-carcinogenic cellular abnormality and/or tumor type that factor into the determination of the Oral Slope Factor and Unit Risk. Precursor effects in specified organ/tissues include, e.g., adenomas, neoplastic nodules, carcinomas, astrocytomas, papillomas. Tumors are indicated by listing of organ or tissue without additional qualifiers, e.g., bladder, liver, kidney, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). If no precursor effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program.” |
DrinkingWater _StudyRoute |
defined text | IRISTR | _ | diet; drinking water; gavage; inhalation; occupational exposure; oral; corn oil; sesame oil; salad oil/ (NTP, NCA) blank |
Route of administration of study used to estimate Drinking Water exposure route Oral Slope Factor and Unit Risk. Possibilities include: diet, drinking water, gavage, inhalation, occupational exposure, oral. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). "blank" or null entry indicates no study results reported. NTP = NIH National Toxicology Program; NCA = National Cancer Association. |
DrinkingWater_ UnitRisk _microg_per_L
|
numeric | IRISTR | microg/L | # | Unit Risk is defined as the upper-bound excess lifetime cancer risk estimated to result from continuous exposure to an agent at a concentration of 1 µg/L in water, or 1 µg/m3 in air. The interpretation of unit risk would be as follows: if unit risk = 2 x 10-6 per microg/L, 2 excess cancer cases (upper bound estimate) are expected to develop per 1,000,000 people if exposed daily for a lifetime to 1 microg of the chemical in 1 liter of drinking water. Units are microgram/L. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). "blank" or null entry indicates no unit risk determined. |
DrinkingWater_ UnitRisk _micromol_per_L |
numeric | IRISTR | micromol/L | # | DrinkingWater_UnitRisk_microg_per_L value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: DrinkingWater_UnitRisk_microg_per_L / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons. "blank" or null entry indicates no unit risk determined or substance is a mixture not suitable for molar unit conversion. |
DSSTox_CID | integer | DSSTox Standard Chemical Field | _ | # | DSSTox Chemical ID number uniquely assigned to a particular STRUCTURE and "STRUCTURE-content" fields across all DSSTox data files(see More on DSSTox Standard Chemical Fields). Different CID numbers will be assigned if two STRUCTURE records are substantively different, e.g., different chemical, salt or complex form, or stereochemical isomer.
This field was added to aid in the central management of DSSTox Standard Chemical Fields. It is used to ensure consistency of chemical and structural information across DSSTox data files and for the population of new DSSTox data files. In almost all cases, there is a 1:1 correspondence to the PubChem Chemical ID (CID) based on the ChemID Plus identifiers. See PubChem Website and Searching DSSTox Files in PubChem. [Note: in rare cases, a stereochemical distinction is made in the DSSTox_CID but not in the ChemID Plus ID.] For more information on DSSTox IDs, see DSSTox Master File Information page. DSSTox Standard Chemical Field added - June 2007. |
DSSTox_FileID
|
defined text | DSSTox Standard Chemical Field | _ | #_Text | Sequential ID number is assigned to each record in data file, with values ranging from 1 to n, where n=total # of records in the data file. ID number is followed by an underscore and then the abbreviated DSSTox SDF standard file name with version, e.g., 1_CPDBAS_v4a.
Field entry provides a unique record identifier for every DSSTox data record and is updated whenever a new version or revision of DSSTox SDF data file is generated. For more information on DSSTox IDs, see DSSTox Master File Information page. Modified from DSSTox_FileName_ID (June 2007). |
DSSTox_Generic _SID |
integer | DSSTox Standard Chemical Field | _ | # | Records with the same DSSTox_Generic_SID (Generic Substance ID) will share all DSSTox Standard Chemical Fields, including STRUCTURE. Field distinguishes at the level of “Test Substance” across all DSSTox datafiles, most often corresponding to the level of CASRN distinction, but not always. Different DSSTox_Generic_SID numbers will be assigned to the same STRUCTURE record if, e.g., the TestSubstance_Description differs in the data record, i.e. one is "single chemical compound", the other is "mixture or formulation", or in cases where explicit information on Test Substance grade or purity is available (e.g., technical grade, etc). DSSTox_Generic_SID does not, however, distinguish DSSTox test substance records that differ in experimental settings only by lot/batch/plate location, etc.
This field was added to aid in the central management of DSSTox structures and Standard Chemical Fields, and to provide look-across capability for common Test Substances across DSSTox files. It is used to ensure consistency of chemical information across DSSTox data files and for the population of new DSSTox data files. Given it's non-unique nature, is no longer being used as the SID for PubChem submissions (DSSTox_RID is used for this purpose). For more information on DSSTox IDs, see DSSTox Master File Information page Reformulated DSSTox Standard Chemical Field (June 2007). |
DSSTox_RID | integer | DSSTox Standard Chemical Field | _ | # | DSSTox Record ID is number uniquely assigned to each DSSTox record across all DSSTox files, regardless of Test Substance characteristics or STRUCTURE field content, i.e. no two DSSTox records share a DSSTox_RID. It is used to centrally manage DSSTox data file information and to register DSSTox data file records in PubChem.
In all cases, there will be a 1:1 correspondence between the DSSTox_RID and the PubChem Substance ID (SID) assigned to all DSSTox substances. See http://pubchem.ncbi.nlm.nih.gov/ and Searching DSSTox Files in PubChem. For more information on DSSTox IDs, see DSSTox Master File Information page New DSSTox Standard Chemical Field (June 2007). |
Endpoint | defined text | DSSTox Standard Toxicity Field | _ | CPDBAS: TD50, Tumor Target Sites DBPCAN: Carcinogenicity EPAFHM: LC50 FDAMDD: Maximum Recommended Daily Dose NCTRER: Estrogen Receptor Relative Binding Affinity IRISTR: cancer; acute; short-term; sub-chronic; chronic; developmental |
Field entry refers to the type of toxicity measure represented within the data file. Abbreviations are defined on the main information page for the respective data files and in the corresponding Field Definition File.
Abbreviations in field entries eliminated (June 2007). |
EPA_PC_Code
|
numeric | TOXCST | _ | # | Pesticide Chemical Code (PC Code) is a 6 digit number assigned by the US EPA Office of Pesticide Programs (OPP) for internal tracking purposes and in published documents; it most often refers to pesticidal active ingredients, but tracks other substances as well. |
ER_RBA
|
numeric | NCTRER | _ | # | Estrogen receptor relative binding affinity is determined using a competitive receptor binding assay as described in Blair et al. (2000). Briefly, a chemical competes with radiolabeled E2 (i.e., estradiol) for binding to the ER in rat uterine cytosol and the concentration of chemical that causes 50% inhibition of E2 binding (i.e., IC50) is measured. The ER_RBA is calculated by dividing the IC50 of E2 (9X10-10M) by the IC50 of the competitor and multiplying by 100 (E2 RBA = 100). The validated assay tested 1nM E2 with concentrations of competitor ranging from 1nM to 1mM. The larger the ER_RBA values, the greater the binding affinity; ER_RBA > 100 means compound has greater binding affinity than natural ER ligand, E2. ER_RBA = 0 when no activity or 50% inhibition was not reached (designated either inactive or slight binder) |
ExcessToxicity Index |
numeric | EPAFHM | _ | # | Ratio of the predicted toxicity of the compound using Narcosis I QSAR equation of Veith et al. [5], Log molar LC50 = -0.94 logP + log(0.000068*P +1) – 1.25 (P=octanol/water partition coeff), divided by the actual LC50, used as a measure of excess toxicity. ExcessToxicityIndex values greater than 10 are considered indicative of compounds not acting by Narcosis I mode of action. Contributes to determination of level of confidence of MOA assignment. |
Experiment_Accession
|
numeric | ARYEXP GEOGSE |
_ | # | Experiment Accession numbers are used to index experiments within the two largest public gene expression databases, ArrayExpress (ARYEXP) and GEO (GEOGSE). These are also associated with a corresponding Experiment_URL, which links to the URL website associated with the particular ArrayExpress or GEO experiment for the same chemical record. |
Experiment_URL | URL | ARYEXP GEOGSE |
_ | URL | Internet URL website address(s) for chemical-associated experiment data page(s) within the Source website, used for the public gene expression data resources, ArrayExpress (ARYEXP) and GEO (GEOGSE). URLs in this case correspond to the list of Experiment_Accession numbers provided in the same chemical record. URL was checked at time of DSSTox data file publication. Please send DSSTox Error Report if URL no longer works or is changed. |
F1_Ring
|
integer | NCTRER | _ | 1/ 0/ |
First decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001). Value indicates the presence or absence of a ring in the chemical structure, either aromatic or not: 1 = yes 0=no If a chemical contains no ring structure (F1=0), it is unlikely to be an ER ligand. |
F2_AromaticRing | integer | NCTRER | _ | 1/ 0/ |
Second decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001. Value indicates the presence or absence of an aromatic ring in the chemical structure: 1 = yes (only if F1=1) 0 = no |
F3_PhenolicRing | integer | NCTRER | _ | 1/ 0/ |
Third decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001). Value indicates the presence or absence of a phenolic ring in the chemical structure: 1 = yes (only if F1=F2=1) 0 = no |
F4_Heteroatom | integer | NCTRER | _ | 1/ 0/ |
Fourth decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001), only reached if F1=1 and F2=0. Value indicates the presence or absence of a H-bond capable heteroatom (O,S,N) attached to a non-aromatic ring structure: 1 = yes (only if F1=1, F2=0) 0 = no |
F5_Phenol 3nPhenyl
|
integer | NCTRER | _ | 1/ 0/ |
Fifth decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001), only reached if F1=F2=F3=1. Value indicates the presence or absence of a phenolic ring linked by 1-3 bridging atoms (C or O) to another aromatic ring system: 1 = yes 0 = no If F5=1, compound is likely an ER ligand. |
F6_Other KeyFeatures
|
integer | NCTRER | _ | 1/ 0/ |
Indicator value of sixth decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001), indicating the presence or absence of a key structural feature conferring activity: 1 = yes 0 = no Decision point reached if F1=1 and F4=1, F3=0, or F5=0. Definitive rules for determining presence of key structural features are not provided here but usually are implied by ERB activity. |
FishAcuteTox Syndrome
|
defined text | EPAFHM | _ | Baseline narcosis/
Polar narcosis/ Uncoupler of oxidative phosphorylation/ Respiratory blocker or inhibitor/ Electrophile or proelectrophile reactivity/ Acetylcholinesterase inhibition/ blank |
If a fish acute toxicity syndrome (FATS) test was conducted using rainbow trout as described by McKim et al. [6,7], the MOA that was determined from that test is listed.
FATS MOA assignments consistent with MOA assignment of chemical from other indicators for fathead minnow provide the highest level of confidence (A) to the chemical MOA assignment (see MOA field definitions); "blank" or null entry indicates no FATS test was performed. |
FishBehaviorTest
|
defined text | EPAFHM | _ | TYPE I Depressed motor activity/
TYPE II Hyperactive/ TYPE III Spontaneous motor activity/ Conflicting information; Tested in electronic diluter system; Insufficient data; pH problem/ |
Behavior signs of stress were identified for fathead minnows exposed to toxicants and were used to classify chemicals into three behavioral syndromes as described by Drummond and Russom [8]. These were used to determine level of confidence of MOA assignment. TYPE I = depressed locomotor activity with little or no response to outside stimuli, darkened body color, most fish dead by 24 h TYPE II = hyperactive, usually overreactive to outside stimuli, death typically within several days of exposure TYPE III = spontaneous locomotor activity, high incidence of convulsion, spasms, tetany, scoliosis, lordosis, and/or hemorrhaging in vertebral column Additional notes provided to indicate problems in determining behavioral syndrome. “blank” or null entry indicates no checklist completed for bioassay |
HPV_Chemical _Sponsorship_Status |
defined text | HPVCSI | _ | Fully sponsored;
ICCA confirmed commitment; Test Rule Chemical; Not sponsored; Provisionally Viable-Sponsored Chemical; Viable-Sponsored Chemical/ |
Entry signifies whether or not a chemical has been sponsored in the HPV Challenge Program, whether it is listed in the proposed "Testing of Certain High Production Volume Chemicals; Data Collection and Development on High Production Volume (HPV) Chemicals" rule (65 FR 81658), or whether it is listed in the Voluntary Children's Chemical Evaluation Program notice (64 FR 81699).
New field (HPVCSI_v2a). |
HPV_Indicator
|
defined text | HPVCSI | _ | 0 (Within scope of HPV Challenge Program - may be sponsored);
1 (Not considered a candidate for testing); 2 (OECD HPV Information Screening Data Set - SIDS); 3 (Polymer or Inorganic); 4 (International Council of Chemical Associations - ICCA); 5 (No longer HPV)/ |
Entry signifies whether the chemical falls within or outside the scope of the HPV Challenge Program.
New field (HPVCSI_v2a). |
HPV_TestPlan _Chemical
|
defined text | HPVCSI | _ | Yes/ No/ blank |
Test plan for chemical is available (Yes), will not be available (No), or status is indeterminant (blank or null entry).
New field (HPVCSI_v2a). |
HPV_TestPlan _ChemicalCategory |
defined text | HPVCSI | _ | Acetic Acid & Salts/ Aliphatic Esters Category/ Alkaryl Sulfonate/ Alkenyl Succinic Anhydride/ ... blank |
A chemical category, for the purposes of the Challenge Program, is a group of chemicals whose physicochemical and toxicological properties are likely to be similar or follow a regular pattern as a result of structural similarity. The large number of chemicals to be tested makes it important to reduce the number of tests to be conducted, where this is scientifically justifiable. One approach is to consider closely related chemicals as a group, or category, rather than test them as individual chemicals. In the category approach, not every chemical needs to be tested for every SIDS endpoint. However, the test data finally compiled for the category must prove adequate to support a screening-level hazard assessment of the category and its members. That is, the final data set must allow one to assess the untested endpoints, ideally by interpolation between and among the category members. In certain cases, such as where toxicity does not change among tested category members, extrapolation to the higher category members may be acceptable. See http://www.epa.gov/HPV/pubs/general/categuid.htm for more information.
New field (HPVCSI_v2a). |
HPVProgram _ChemicalList_URL
|
URL | HPVCSI | _ | URL | URL links to the EPA webpage providing description of the 3 main lists from which the current HPVCSI file was compiled: http://www.epa.gov/chemrtk/pubs/update/hpv_1990.htm; http://www.epa.gov/chemrtk/pubs/update/hpv_1994.htm; http://www.epa.gov/chemrtk/pubs/update/hpvadds.htm
Field was previously named Website_URLin HPVCSI_v1a. |
IC50_microM
|
numeric | KIERBL | microM | # blank |
The concentration of a test chemical that inhibits the maximal specific binding of 0.33 nM radiolabeled (3H) 17-beta-estradiol (E2) to rat uterine cytosolic (RUC) estrogen receptor (ER) by 50%. IC50 is determined from analysis of the competitive binding curves (for more information see BindingCurve_Group and BindingCurve_Details)"blank" or null entry indicates less than 20% binding occurred at maximum tested concentration of 100 microM, or value could not be determined from binding curve. For further experimental details, see Main Citation, Laws et al. (2006). |
Inhalation_ ExtrapolationMethod _Notes |
memo | IRISTR | _ | Text/
blank |
Lists extrapolation method used to compute Air (Inhalation) Unit Risk and additional details of this calculation. May also list any additional Unit Risks for a substance, indication of extra risk, and units. Extrapolation methods include, e.g., linearized multi-stage procedure, one-hit with time factor, multistage model with Benchmark Dose modeling, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
"blank" or null entry indicates no unit risk determined. |
Inhalation_ PrecursorEffect _TumorType
|
text | IRISTR | _ | abdominal cavity sarcomas; bladder; esophagus; bronchioalveolar adenoma; CNS; mammary and thyroid glands; uterus; oral cavity (combined); hemangiosarcomas; … Information reviewed but value not estimated; refer to IRIS Summary./ Not assessed under the IRIS program./ blank |
Listing of the pre-carcinogenic cellular abnormality and/or tumor type that factor into the determination of the Air Unit Risk. Precursor effects in specified organ/tissues include, e.g., adenomas, neoplastic nodules, carcinomas, astrocytomas, papillomas. Tumors are indicated by listing of organ or tissue without additional qualifiers, e.g., bladder, liver, kidney, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). If no precursor effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program.” |
Inhalation_RfC _Assessed |
integer | IRISTR | _ |
1/ 0/ |
Value indicates whether inhalation exposure Reference Dose was assessed (1) or not (0) for this substance. See Inhalation_RfC_mg_per_m3 for definition of inhalation reference dose. |
Inhalation_RfC _Confidence |
defined text | IRISTR | _ | High/ Medium-High Medium/ Low-Medium/ Low/ blank |
Confidence in Inhalation RfC is based on several factors, including availability of epidemiology and other supporting data, quality of studies, magnitude of effect, etc. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
“blank” or null entry indicates no inhalation RfC value computed. |
Inhalation_RfC _CriticalEffects
|
defined text | IRISTR | _ | altered nasal turbinates; altered red blood cell (RBC) count; beryllium sensitization; bronchiolar fibrosis; cerebellar lesions; cholinesterase (ChE) inhibition brain; chronic lung function decline; CNS effects; … Information reviewed but value not estimated; refer to IRIS Summary./ Not assessed under the IRIS program./ |
Critical Effects are defined as the first adverse effect, or its known precursor, that occurs to the most sensitive species as the dose rate of an agent increases. Listed here are critical effects pertaining to inhalation exposures that are used to compute inhalation reference concentrations (RfC) for the substance. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). If no critical effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program.” Note: Minor edits were made to the critical effects field values from the IRIS database search results during construction of the DSSTox IRISTR data file to improve consistency and searchability. See IRISTR_FieldDefFile for more details. Users should consult the original IRIS Summary document for full details pertaining to reported effects. |
Inhalation_RfC _mg_per_m3
|
numeric | IRISTR | mg/m3 | #/
blank |
Inhalation Reference Concentration (RfC) is based on the assumption that thresholds exist for certain toxic effects such as cellular necrosis. It is based on inhalation exposure and expressed in units of mg/m3 air volume. It is an estimate (with uncertainty spanning perhaps an order of magnitude) of a continuous inhalation exposure to the human population (including sensitive subgroups) that is likely to be without an appreciable risk of deleterious effects during a lifetime. It can be derived from a NOAEL (no observed adverse effect level), LOAEL (lowest observed adverse effect level), or benchmark concentration (BMC), with uncertainty factors generally applied to reflect limitations of the data used. Generally used in EPA's noncancer health assessments. [Durations include acute, short-term, subchronic, and chronic and are defined individually in the IRIS glossary. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
“blank” or null entry indicates no inhalation RfC value computed. |
Inhalation_RfC _mmol_per_m3 |
numeric | IRISTR | mmol/m3 | #/
blank |
Inhalation_RfC_mg_per_m3 value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: Inhalation_RfC_mg_per_m3 / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons.
“blank” or null entry indicates no inhalation RfC value computed or substance is a mixture not suitable for molar unit conversion. |
Inhalation_RfC _Notes
|
memo | IRISTR | _ | Text/
blank |
Point of Departure is the dose-response point that marks the beginning of a low-dose extrapolation. This point can be the lower bound on dose for an estimated incidence or a change in response level from a dose-response model (BMD - Benchmark dose), or a NOAEL (no observed adverse effect level) or LOAEL (lowest observed adverse effect level) for an observed incidence, or change in level of response. Field also includes details in cases where multiple Oral RfDs are reported. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
“blank” or null entry indicates no oral RfD value computed. |
Inhalation_ StudyRoute |
defined text | IRISTR | _ | diet; drinking water; gavage; inhalation; occupational exposure; oral; gavage followed by diet; gavage in corn oil/ blank |
Route of administration of study used to estimate Inhalation exposure route Oral Slope Factor and Unit Risk. Possibilities include: diet, drinking water, gavage, inhalation, occupational exposure, oral. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
"blank" or null entry indicates no study results reported. |
Inhalation_UnitRisk _Assessed
|
integer | IRISTR | _ | 1/ 0/ |
Value indicates whether inhalation exposure Unit Risk was assessed (1) or not (0) for this substance. See Inhalation_UnitRisk_microg_per_m3 for description of inhalation exposure Unit Risk values. |
Inhalation_UnitRisk _microg_per_m3 | numeric | IRISTR | microg/m3 | #/
blank |
Unit Risk is defined as the upper-bound excess lifetime cancer risk estimated to result from continuous exposure to an agent at a concentration of 1 µg/L in water, or 1 µg/m3 in air. The interpretation of unit risk would be as follows: if unit risk = 2 x 10-6 per microg/L, 2 excess cancer cases (upper bound estimate) are expected to develop per 1,000,000 people if exposed daily for a lifetime to 1 microg of the chemical in 1 liter of drinking water. Units are microgram/cubicmeter volume of air. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
"blank" or null entry indicates no unit risk determined. |
Inhalation_UnitRisk _micromol_per_m3 |
numeric | IRISTR | micromol/ m3 |
#/
blank |
Inhalation_UnitRisk_microg_per_m3 value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: Inhalation_UnitRisk_microg_per_m3 / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons.
"blank" or null entry indicates no unit risk determined or substance is a mixture not suitable for molar unit conversion. |
Ki_microM_mean
|
numeric | KIERBL | microM | #/
blank |
Ki is the inhibition constant for the test chemical, i.e., the concentration of the test chemical that will bind to half the binding sites at equilibrium (displacing half of the probe-bound receptors), in the absence of radioligand or other competitors. Ki reported as Mean ± Standard Error from n=2 experiments, see StandardError_Ki_n2 Ki determined from Lineweaver-Burk plots over the tested dose range (TestedRange_microM) For more information see BindingCurve_Group and BindingCurve_Details. If Ki is reported, ActivityOutcome_KIERBL value is “active” and ActivityScore_KIERBL ranges from 10-100. “blank” or null entry indicates either non-binder status (when no IC50_microM was reported or when confirmed by secondary analysis) or that Ki could not be determined due to solubility limitations that prevented secondary analysis. For further experimental details, see Main Citation, Laws et al. (2006). |
LC50_mg
|
numeric | EPAFHM | mg/l | #/
blank |
96 hr LC50 (concentration producing lethality in 50% of test animals after 96 hours exposure) in mg/l. Calculated using Spearman-Karber method [3]. Geometric mean of LC50s presented if more than one bioassay conducted for the chemical; “blank” or null entry indicates no mortality, or less than 50% mortality observed at 96hr. |
LC50_mmol
|
numeric | EPAFHM | mmol/l | #/
blank |
Conversion of LC50_mg to mmol units:
LC50_mmol = LC50_mg / STRUCTURE_MolecularWeight “blank” or null entry indicates no mortality, or less than 50% mortality observed at 96hr. |
LC50_Note
|
memo | EPAFHM | _ | Text | Comments regarding the LC50_mg value and LC50_Ratio determination; pertain to exceptional situations, e.g., where: 50% mortality could not be achieved at saturation concentrations, non-monotonical pattern of death was observed (i.e., more deaths at lower concentrations than at higher concentrations), or exceptions were made in terms of pH or mixtures.
If more than one replicate bioassay, number of experiments contributing to calculation of the geometric mean LC50 is specified. If LC50_Ratio was other than 24hr to 96 hr LC50 ratio, or was not computed, explanation is provided here (EPAFHM_v4a). |
LC50_Ratio
|
numeric | EPAFHM | _ | #/
blank |
Used for dose-response assessments in the estimation of MOA;
Entry is ratio of 24hr LC50 to 96hr LC50 unless otherwise noted (for ratios of 48hr or 72hrs to 96hrs) in LC50_Note field; “blank” or null entry indicates ratio was not computed with reason provided in LC50_Note field. Converted to pure numeric field (EPAFHM_v4a). |
LOG_ER_RBA
|
numeric | NCTRER | _ | # | Logarithm (base 10) of ER_RBA is the measure of activity provided by the NCTR Source and used by Fang et al. (2001) and others for QSAR modeling study. For silght binders, ER_RBA=0 and LOG_ER_RBA is assigned the numeric value of -5,000. For inactives, ER_RBA=0 and LOG_ER_RBA is assigned the numeric value of -10,000. |
LOGINV_MRDD _mmol |
numeric | FDAMDD | log(1/ (mmol/kg-bw/day)) |
# | LOGINV_MRDD_mmol= Log 10 (1/Activity) = Log(1/Dose_MRDD_mmol) [base 10] Log 10 (1/Activity) is the standard measure used in QSAR modeling studies |
LOGP | numeric | NCTRER | _ | # | Logarithm of the octanol/water partition coefficient computed by the fragment method of Meylan and Howard [1]. Physicochemical property provides an approximate measure of hydrophobicity; values too high or too low can be associated with poor transport characteristics. |
Mean_ER_RBA_ ChemClass |
numeric | NCTRER | _ | #/ blank |
Values are computed within each of the six main structural classes as the geometric mean of ER_RBA activities, based only on the active chemicals within each class. |
MLOGP | defined text | EPAFHM | _ | measured LogP/
blank |
If "measured LogP" entry, the CLOGP field value is obtained from the STARLIST database of experimentally measured LogP values provided in the CLOGP application [2];
"blank" or null entry indicates CLOGP field value is computed from the CLOGP semiempirical fragment-based method. Abbreviations in field entries eliminated (EPAFHM_v4a). |
MOA
|
defined text | EPAFHM | _ | Baseline narcosis; Polar narcosis/ Acrylate and ester narcosis/ Uncoupler of oxidative phosphorylation/ Acetylcholinesterase inhibition/ Respiratory blocker or inhibitor/ Electrophile or proelectrophile reactivity/ Central nervous system seizure or stimulant/ Neurodepressant/ MOA not determined due to insufficient evidence/ MOA not determined due to conflicting evidence/ MOA not determined either due to lack of toxicity at saturation or late test result/ blank |
Mode-of-action (MOA) of chemical assigned by authors of study based on joint toxic action studies, establishment of toxicodynamic profiles, and behavioral and dose-response interpretation of 96 hr LC50 tests. Further description of MOA categories is provided in Main Citation (Russom et al., 1997).
"blank" or null entry indicates no MOA assigned. Abbreviations in field entries eliminated (EPAFHM_v4a). |
MOA_Confidence
|
defined text | EPAFHM | _ | High/ High-Moderate/ Moderate/ Low/ blank |
Level of confidence placed in MOA classification based on available evidence:
High = FishAcuteToxSyndrome, joint toxicity determination (MOA_MixtureTest) and/or chemical-specific literature confirmation;Field entries (formerly A-D) converted to text (EPAFHM_v4b). |
MOA_MixtureTest
|
defined text | EPAFHM | _ | Baseline narcosis; Polar narcosis/ Uncoupler of oxidative phosphorylation/ Respiratory blocker or inhibitor/ blank |
If a mixture test was conducted and the chemical was additive with a chemical of known MOA as described by Broderius et al. [4], an MOA was assigned (see field definition); "blank" or null entry indicates no mixture test was performed. Abbreviations in field entries eliminated (EPAFHM_v4a). |
N100_MRDD_mmol | numeric | FDAMDD | log(1/(mmol/kg-bw/day)) | # | N100_MRDD_mmol value 0 and the highest potency chemical (lowest mmol dose) has N100_MRDD_mmol value 100. If the minimum and maximum values of LOGINV_MRDD_mmol defining the range of database values are denoted MIN and MAX, then: N100_MRDD_mmol = 100*( LOGINV_MRDD_mmol –MIN)/(MAX – MIN). |
Note_NAMEID | memo | As needed | _ | Text | Field used to provide supplementary Source-specific information pertaining to the chemical and toxicity fields, with text entries to allow a user to easily locate added or modified records in version updates (see, e.g., CPDBAS) Replaces ToxicityNote field (June 2007). |
NTP_CAS_Code
|
defined text | NTPBSI | _ | Text | Code used by the NTP to index all test chemical substances contained in the on-line NTP database, consists either of the CAS registry number, if available, that is used by the NTP or a character name abbreviation in cases of mixtures, non-chemical stressors, or other cases where CAS registry numbers are unavailable (e.g., GLYCINEBENZA or EMTDP-91). Code is incorporated into the URL of the NTP main chemical substance study page. In a few cases where an updated CAS is available, the DSSTox TestSubstance_CASRN will differ from the NTP_CAS_Code.
Field added to NTPBSI_v2a. |
NTP_StudyArea_ CancerChronicTox
|
integer | NTPBSI | _ | 1/ 0/ |
One of the 4 Study Areas (Cancer/Chronic Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Database of the NIEHS National Toxicology Program. Indicator values indicate the presence or absence of study data in this Study Area.
1 = study data available; |
NTP_StudyArea_ DevelopTox
|
integer | NTPBSI | _ | 1/ 0/ |
One of the 4 Study Areas (Developmental Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Database of the NIEHS National Toxicology Program. Indicator values indicate the presence or absence of study data in this Study Area.
1 = study data available; |
NTP_StudyArea_ GeneTox
|
integer | NTPBSI | _ | 1/ 0/ |
One of the 4 Study Areas (Genetic Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Database of the NIEHS National Toxicology Program. Indicator values indicate the presence or absence of study data in this Study Area.
1 = study data available; |
NTP_StudyArea_ ImmunoTox
|
integer | NTPBSI | _ | 1/ 0/ |
One of the 4 Study Areas (Immunologic Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Database of the NIEHS National Toxicology Program. Indicator values indicate the presence or absence of study data in this Study Area.
1 = study data available; |
NTP_Technical Report
|
memo | CPDBAS | _ | Text | National Toxicology Program Technical Report number of study included in this CPDBAS record.
Note is also included in this field if NTP study results differ from CPDB summary call to alert users to this discrepancy. The CPDB summary call can differ from the NTP call when additional literature studies meeting CPDB protocol requirements are factored into the CPDB assessment. |
Oral_RfD_ Assessed |
integer | IRISTR | _ | 1/ 0/ |
Value indicates whether oral exposure Reference Dose (RfD) was assessed (1) or not (0) for this substance. See Oral_RfD_mg_per_kg_day for definition of oral reference dose. |
Oral_RfD_ Confidence |
defined text | IRISTR | _ | High/ Medium-High/ Medium/ Low-Medium/ Low/ blank |
Confidence in Oral RfD is based on several factors, including availability of epidemiology and other supporting data, quality of studies, magnitude of effect, etc. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
“blank” or null entry indicates no oral RfD value computed. |
Oral_RfD _CriticalEffects
|
text | IRISTR | _ | abnormal blood pigment; argyria; ataxia; atrophy; autoimmune effects; blood pressure changes; body weight changes; cataract formation; cholinesterase (ChE) inhibition; decreased body weight; degeneration kidney tubules; delayed neurotoxicity; liver cell changes- females liver histopathology; … Information reviewed but value not estimated; refer to IRIS Summary./ Not assessed under the IRIS program./ |
Critical Effects are defined as the first adverse effect, or its known precursor, that occurs to the most sensitive species as the dose rate of an agent increases. Listed here are critical effects pertaining to oral exposures that are used to compute oral reference doses (RfD) for the substance. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). If no critical effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program.”
Note: Minor edits were made to the critical effects field values from the IRIS database search results during construction of the DSSTox IRISTR data file to improve consistency and searchability. See IRISTR_FieldDefFile for more details. Users should consult the original IRIS Summary document for full details pertaining to reported effects. |
Oral_RfD_mg _per_kg_day
|
numeric | IRISTR | mg/kg-bw/day | #/ blank |
Oral Reference Dose (RfD) is based on the assumption that thresholds exist for certain toxic effects such as cellular necrosis. It is based on oral exposure and expressed in units of mg/kg-day. It is an estimate (with uncertainty spanning perhaps an order of magnitude) of a daily oral exposure to the human population (including sensitive subgroups) that is likely to be without an appreciable risk of deleterious effects during a lifetime. It can be derived from a NOAEL (no observed adverse effect level), LOAEL (lowest observed adverse effect level), or benchmark dose (BMD), with uncertainty factors generally applied to reflect limitations of the data used. Generally used in EPA's noncancer health assessments. [Durations include acute, short-term, subchronic, and chronic and are defined individually in the IRIS glossary at IRIS glossary. Dose units are mg/kg-(body weight) per day. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). “blank” or null entry indicates no value computed. |
Oral_RfD _mmol_per_kg_day |
numeric | IRISTR | mmol/kg-bw/day | #/ blank |
Oral_RfD_mg_per_kg_day value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: Oral_RfD_mg_per_kg_day / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons.
“blank” or null entry indicates no oral RfD value computed or substance is a mixture not suitable for molar unit conversion. |
Oral_RfD_Notes
|
memo | IRISTR | _ | Text | Point of Departure is the dose-response point that marks the beginning of a low-dose extrapolation. This point can be the lower bound on dose for an estimated incidence or a change in response level from a dose-response model (BMD - Benchmark dose), or a NOAEL (no observed adverse effect level) or LOAEL (lowest observed adverse effect level) for an observed incidence, or change in level of response. Field also includes details in cases where multiple Oral RfDs are reported. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
“blank” or null entry indicates no oral RfD value computed. |
PubChem_CID |
integer | NTPHTS | _ | # | PubChem Chemical ID (CID) used as identifier of unique structure assigned to chemical substance record after deposition in PubChem, with a 1:1 correspondence to DSSTox_CID.
For more information, visit the PubChem Website , as well as Searching DSSTox Files on PubChem and More on PubChem. Field removed in NTPHTS_v2c (Mar 2009). |
PubChem_SID |
integer | NTPHTS | _ | # | PubChem Substance ID (SID) used as identifier of unique Source-specific substance record upon deposition in PubChem, with a 1:1 correspondence to DSSTox_RID.
For more information, visit the PubChem Website , as well as Searching DSSTox Files on PubChem and More on PubChem. Field removed in NTPHTS_v2c (Mar 2009). |
|
text | TOXCST | _ | parent0 of metabolite [CID] |
Field entries document important relationships between records within the same file or across related study files (indicated by NAMEID of file preceeding CID specification). Relationship maps DSSTox_CID, particularly indicating parent0-metabolite pairs, replicate sets, close structural analogs, salt or complex forms, and stereochemistry relationships.
New field added February 2009 (added to new DSSTox Data Files as needed). |
Source_ChemicalName |
memo | NTPBSI TOXCST KIERBL |
_ | Text |
Common or trade name of chemical listed in original Source data file, which may or may not agree precisely with the generic DSSTox entry provided in TestSubstance_ChemicalName. Field is provided to offer direct correspondence from DSSTox file to Source documentation, in either on-line or journal publication. New field added January 2009 (added to new DSSTox Data Files as needed). |
Species
|
defined text | DSSTox Standard Toxicity Field | _ | CPDBAS: rat, mouse, hamster, dog, rhesus, cynomolgus, tree shrew, bush baby DBPCAN: EPAFHM: fathead minnow FDAMDD: human NCTRER: rat IRISTR: rodent, human, dog, rabbit |
Field entry refers to the species of animal(s) used in the toxicity study. Entry is left blank or field is not included if the study did not use animals or animal-derived assays, such as a study reporting SAR predictions (see, e.g., DBPCAN). |
StandardError_Ki_n2 | defined text | KIERBL | microM | # blank |
Ki reported as Mean ± Standard Error from n=2 experiments (see Ki_microM_mean) "blank" or null entry if no Ki_microM_mean value reported. |
STRUCTURE
|
mol file | DSSTox Standard Chemical Field | _ | Molecule represented as molfile | 2D (or 3D) MDL “mol” file representation for defined molecular structure.
STRUCTURE_Shown field relates content of STRUCTURE field to actual tested substance and TestSubstance_... fields. STRUCTURE field directly corresponds to, and is used to generate the content of the remaining STRUCTURE_... fields. STRUCTURE field entry is blank only when no reasonable or representative 2D structure can be provided, as in some cases when TestSubstance_Description entry is “mixtureor formulation” or “unspecified or multiple forms”. Chemical structure shown may be a single molecular entity, or a salt or complexed molecular species. Structures are obtained from a variety of public databases and sources and are verified to be consistent with CASRN numbers, SMILES, and chemical names whenever possible. Details of file construction and structure data review are provided in the LogFile for each DSSTox data file, available for viewing and download from the DSSTox Source SDF Download Page. See also DSSTox Chemical Information Quality Review Procedures |
STRUCTURE_ ChemicalName_IUPAC |
memo | DSSTox Standard Chemical Field | _ | Text | IUPAC (International Union of Pure and Applied Chemistry) refers to standardized nomenclature of organic chemistry. IUPAC chemical names are generated automatically from STRUCTURE using the ACD/Name generation software (ACD Labs, see LogFile for version) or obtained as a systematic name from other chemical sources (see DSSTox Chemical Information Quality Review Procedures). |
STRUCTURE_ ChemicalType
|
defined text | DSSTox Standard Chemical Field | _ | defined organic/ inorganic/ organometallic/ no structure/ |
Nature of chemical displayed in STRUCTURE field:
“defined organic” = defined chemical structure containing carbon but not organometallic, i.e. containing no metal or metalloid atom other than simple salt alkali (I) or alkaline earth (II) metals (Na, K, Mg, Ca, etc.); “inorganic” = defined chemical structure containing no carbon; “organometallic” = operationally defined as a chemical structure containing carbon and any metal or metalloid atom other than alkali (I) or alkaline earth (II) metals that occur in simple salts; Field entry of “no structure” indicates STRUCTURE field is blank; used when TestSubstance_Description = “mixture or formulation ” or “unspecified or multiple forms”. |
STRUCTURE_ Formula |
memo | DSSTox Standard Chemical Field | _ | Text | Empirical formula of displayed STRUCTURE, automatically generated from the STRUCTURE field entry using commercial software (e.g., CambridgeSoft ChemFinder or ACD ChemFolder). |
STRUCTURE_ InChI
|
memo | DSSTox Standard Chemical Field | _ | Text | InChI = IUPAC (International Union of Pure and Applied Chemistry) NIST (National Institutes of Standards and Technology) Chemical Identifier, a unique, standardized text-based code or nomenclature for molecular structure. InChI codes were generated automatically from the STRUCTURE entry using the NIST/IUPAC InChI code generator program (see Log File of DSSTox data file for code version).
InChIs included in DSSTox files were generated using the NIST recommended standard InChI options.
InChI codes encapsulate essential chemical structural information and can be used for text, web-based, chemical structure searching. Caution: these field entries may exceed the 200 character field specification of the MDL CDFiles standard. See More on InChI. Field entries after 01Feb2009 conform to newly released InChI 1.02 Standards |
STRUCTURE_ InChIKey
|
memo | DSSTox Standard Chemical Field | _ | Text | "InChIKey" is a fixed-length (25-character) condensed digital representation of the InChI Identifier that can be used to facilitate structure look-up; the full InChI is required for structure-regeneration. InChIKeys included in DSSTox files were generated using the NIST recommended standard InChI options. For more information, see STRUCTURE_InChI and More on InChI. Field entries after 01Feb2009 conform to newly released InChI 1.02 Standards New field added Feb 2008. Updated to InChI 1.02 Standards Feb 2009. |
STRUCTURE_ MolecularWeight |
numeric | DSSTox Standard Chemical Field | amu | # | Molecular weight or molar mass (atomic mass units) of displayed STRUCTURE. |
STRUCTURE_ Parent_SMILES
|
memo | DSSTox Standard Chemical Field | _ | Text | Same entry as STRUCTURE_SMILES unless STRUCTURE_TestedForm_DefinedOrganic entry is either “salt” or “complex”, in which case field entry corresponds to parent structure in desalted or neutralized (protonated) form, without salt counter ions or complexed moieties.
In addition, STRUCTURE_Parent_SMILES only provided for STRUCTURE_ChemicalType = "defined organic". See More on SMILES |
STRUCTURE _Shown
|
defined text | DSSTox Standard Chemical Field | _ | tested chemical/ active ingredient in formulation/ representative isomer in mixture/ representative component in mixture/ monomer of polymer/ general form of chemical/ no structure/ , simplified to parent |
Identifies relationship of the graphical structure displayed in the STRUCTURE field to the actual tested chemical substance :
“tested chemical” - structure displayed is the actual form of the chemical tested; “active ingredient in formulation” - the tested form of the chemical substance was a mixture or formulation and only the active ingredient is displayed in the STRUCTURE field; “representative isomer in mixture” - the structure shown is one isomer in a test substance consisting of a mixture of isomers (e.g., cis, trans, Z, E); “representative component in mixture” - the structure shown is a major component in a test substance consisting of a mixture of distinct chemical substances; “monomer of polymer” - the structure shown is a small repeating subunit of a polymer or macromolecule; “general form of chemical” - chemical record contains toxicity data fields summarized from multiple experiments, where either multiple tested forms (e.g., salts or complexes) of the chemical were evaluated, or where the tested form of the chemical is not specified or ambiguous; “no structure” - when no reasonable or representative structure can be provided, as when TestSubstance_Description entry is “mixture or formulation” or “unspecified or multiple forms”. “, simplified to parent” - for desalted files, only occurs as a comma-separated modifier to another field entry; used when STRUCTURE_ChemicalType =”defined organic” and STRUCTURE_TestedForm_DefinedOrganic = ”salt” or “complex”; signifies that STRUCTURE is being represented in its desalted, neutral or protonated forms, without counter ions or complexed chemical entities. An exception is quaternary ammonium ions, which are represented in positively charged state with salt counter ion removed. |
STRUCTURE_ SMILES
|
memo | DSSTox Standard Chemical Field | _ | Text | SMILES (Simplified Molecular Input Line Entry System) molecular text code of displayed STRUCTURE. See More on SMILES |
STRUCTURE_ TestedForm_ DefinedOrganic
|
defined text | DSSTox Standard Chemical Field | _ | parent/ salt, complex/ , Na, K, HCl, Cl, H2O, Ca, H2SO4, acetate, bis, etc. |
Tested form of chemical displayed in STRUCTURE field; field entry provided only for STRUCTURE_ChemicalType = “defined organic”;
Operational definitions of allowable entries as follows: “parent” = single defined organic chemical entity, without counter ions or complexed chemical entities; “salt” = simple ionic salts of defined organics with alkali (I) or alkaline earth (II) metal (e.g., Na, K, Mg, Ca) or halide (e.g., Cl) counter ions; “complex” = any defined organic with associated acid, base, or hydrate. Following the field entry “salt” or “complex”, the counter ion or complexed chemical moiety is listed in abbreviated form, e.g.: Na, K, HCl, Cl, H2O, Ca, H2SO4, acetate, etc., “bis” signifies parent structure occurs twice in complex, etc. |
Substance_modify_yyyymmdd
|
numeric | DSSTox Standard Chemical Field | _ | #=yyyymmdd | Sortable numeric date assigned to every unique substance in the DSSTox inventory (i.e., every unique DSSTox_Generic_SID) indicating the most recent date of modification of the structure or Standard Chemical Fields. Note that this date does not generally apply to changes in mapping of the DSSTox_RID to the DSSTox_Generic_SID within a file, only to corrections within substance-related fields. yyyymmdd = year, month, day (e.g., 20081021 = 21 October 2008) New field added October 2008 (will be added to new DSSTox Data Files and as each previous Data File is updated). |
StudyType | defined text | DSSTox Standard Toxicity Fields | _ | CPDBAS: Carcinogenicity |
Field entry refers to the main type of toxicity study for which data is represented in the data file, and is a single value across all records in the file.. |
TargetSites_ Cynomolgus |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_Dog | defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Hamster_BothSexes |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Hamster_Female |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Hamster_Male |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Mouse_BothSexes |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Mouse_Female |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Mouse_Male |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Rat_BothSexes |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Rat_Female |
defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TargetSites_ Rat_Male
|
defined text | CPDBAS | _ | adrenal gland; bone; clitoral gland; esophagus; ear Zymbals gland; gall bladder; harderian gland; hematopoietic system; kidney; large intestine; liver; lung; mesovarium; mammary gland; mixture; myocardium; nasal cavity; nervous system; oral cavity; ovary; pancreas; peritoneal cavity; pituitary gland; preputial gland; prostate; skin; small intestine; spleen; stomach; subcutaneous tissue; all tumor bearing animals; testes; thyroid gland; urinary bladder; uterus; vagina; vascular system; Maltoni head cancers; no positive results; NTP assigned level of evidence positive; NTP bioassay inadequate/ blank |
Target sites are reported for each sex-species group with a positive result in the CPDB. Target sites are identified on the basis of a positive opinion by the published author for the particular site, in any experiment in the species-sex or species, using all results from both the general literature and NCI/NTP bioassays. If a chemical has two or more target sites listed, the results may be from different experiments, and a single site may be a target organ in more than one experiment, as well [2,3]. CPDB data organized by target site have been published by Gold et al. [3] and are updated on the CPDB website to include all results in CPDB to date at: http://potency.berkeley.edu/pathology.table.html .
If a tumor target site is not reported for the listed chemical and species/sex cell, the field entry will be one of the following:
“blank” or null entry indicates no experiment reported in CPDB for that chemical and species-sex category. The 3-letter abbreviation used for tumor sites in the original CPDB Summary Tables is replaced by expanded text.Abbreviations in field entries eliminated (CPDBAS_v4a). |
TargetSites_Rhesus | defined text | CPDBAS | _ | See TargetSites_Rat_Male | See TargetSites_Rat_Male |
TD50_Cynomolgus_ mg |
numeric | CPDBAS | mg/kg-bw/day | #/ blank |
See TD50_Rat_mg |
TD50_Dog_mg | numeric | CPDBAS | mg/kg-bw/day | #/ blank |
See TD50_Rat_mg |
TD50_Dog_ Primates_Note |
defined text | CPDBAS | _ |
Text | If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:
Field name modified (CPDBAS_v5b), formerly TD50_Dog_Rhesus_Cynomolgus_Note |
TD50_Hamster _mg |
numeric | CPDBAS | mg/kg-bw/day | #/ blank |
See TD50_Rat_mg |
TD50_Hamster _mmol |
numeric | CPDBAS | mmol/kg-bw/day | #/ blank |
Pure numerical value field corresponding to TD50_Hamster_mg
See TD50_Rat_mmol |
TD50_Hamster _Note |
defined text | CPDBAS | _ |
Text | If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:
New field (CPDBAS_v4a) |
TD50_Mouse_mg
|
numeric | CPDBAS | mg/kg-bw/day | #/ blank |
See TD50_Rat_mg |
TD50_Mouse_mmol | numeric | CPDBAS | mmol/kg-bw/day | #/ blank |
Pure numerical value field corresponding to TD50_Mouse_mg
See TD50_Rat_mmol |
TD50_Mouse_Note
|
defined text | CPDBAS | _ |
Text | If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:
New field (CPDBAS_v4a) |
TD50_Rat_mg | numeric | CPDBAS | mg/kg-bw/day | #/ blank |
TD50 is a standardized quantitative measure of carcinogenic potency (analogous to an LD50) and is computed in the CPDB for each species/sex/tissue/tumor type for each experiment. TD50 is defined as: “that dose-rate in mg/kg body wt/day which, if administered chronically for the standard lifespan of the species, will halve the probability of remaining tumorless throughout that period” [4-6]. In the CPDB Summary Tables, a TD50 (#) is reported for a chemical in each species with a positive evaluation of carcinogenicity in at least one experiment. If there is only one positive test on the chemical in the species, then the most potent TD50 from that test is reported. If more than one experiment is positive, the reported TD50 is the harmonic mean of the most potent TD50 values from each positive experiment in the species [2,3,7-9] and is described at http://potency.berkeley.edu/td50harmonicmean.html. Comments pertaining to the TD50 (corresponding to footnote indices in the original CPDB Summary Table) are provided in the TD50_..._Note field entry for the corresponding Species. “blank” or null entry indicates no TD50 computed for that chemical and species or species-sex category due to one of two conditions: either no experiment reported in CPDB, or no positive results reported. Converted to pure numeric field (CPDBAS_v4a). |
TD50_Rat_mmol
|
numeric | CPDBAS | mmol/kg-bw/day | #/ blank |
TD50_Rat_mmol = TD50_Rat_mg / STRUCTURE_MolecularWeight See TD50_Rat_mg for details. TD50 columns in mmol/kg-bw/day units provided for 3 species (Rat, Mouse, Hamster). Since mg to mmol conversion requires knowledge of the molecular weight, mmol values are provided only for cases where TestSubstance_Description =
“single chemical compound”; Comments pertaining to the TD50 (corresponding to footnote indices in the original CPDB Summary Table) are provided in the TD50_..._Note (e.g., TD50_Rat_Note) field entry for the corresponding Species. “blank” or null entry indicates no data available for that chemical and species-sex category due to one of the following conditions: no experiment reported in CPDB; no positive results reported; or no mmol conversion due to substance being a mixture and having different Molecular Weight components. |
TD50_Rat_Note | defined text | CPDBAS | _ |
Text | If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:
New field (CPDBAS_v4a). |
TD50_Rhesus_mg | numeric | CPDBAS | mg/kg-bw/day | #/ blank |
See TD50_Rat_mg |
TestedRange_ microM |
text | KIERBL | microM-microM | #-# blank |
Tested dose range for determination of IC50_microM and Ki_microM_mean values. "blank" or null entry for most instances of inconclusive or inactive determinations of ActivityOutcome_KIERBL. |
TestSubstance_ CASRN
|
text | DSSTox Standard Chemical Field | _ | ######-##-#/ NOCAS/ |
Chemical Abstracts Service (CAS) Registry Number of the tested substance, formatted 000000-00-0. In general, corresponds to TestSubstance_ChemicalName.
If STRUCTURE_Shown = “tested chemical”, field entry corresponds directly to STRUCTURE. For more info on how Test Substance CASRN and chemical names are used to determine DSSTox structures, see DSSTox Chemical Information Quality Review Procedures. |
TestSubstance_ ChemicalName
|
memo | DSSTox Standard Chemical Field | _ | Text | Common or trade name of chemical. Field entry corresponds to TestSubstance_CASRN.
If STRUCTURE_Shown = “tested chemical”, field entry corresponds directly to STRUCTURE. For more info on how TestSubstance_CASRN and TestSubstance_ChemicalName are used to determine DSSTox structures, see DSSTox Chemical Information Quality Review Procedures. |
TestSubstance_ Description
|
defined text | DSSTox Standard Chemical Field | _ | single chemical compound/ macromolecule/ mixture or formulation/ unspecified or multiple forms/ |
Description or chemical nature of test substance:
“single chemical compound” = pure, neat or approximately pure single chemical compound (could be parent, salt or complex) with defined molecular structure; “macromolecule” = polymer, protein, DNA, or other large biomolecular species; “mixture or formulation” = test substance consists of more than one chemical compound, which may be fully or partially characterized, or consists of an active ingredient in an unspecified formulation,or the individual chemical components are not known; “unspecified or multiple forms” = either the exact nature of the test substance is unknown or the test results refer to more than a single form of the test substance (e.g., multiple salt forms or derivatives of a parent chemical). Note: replaced "defined mixture or formulation" and "undefined mixture" with single entry "mixture or formulation" (June 2007). |
Therapeutic Category |
text | FDAMDD | _ | e.g. analgesic, anti inflammatory, antipyretic, carbonic anhydrase inhibitor, cardiotonic, ... |
Therapeutic categories for use of drug as listed in Merck Index, 12 th Ed.
Where therapeutic category was not found in Merck Index, was obtained from ACD Labs Dictionary (version 8.0) or on-line literature. In general, therapeutic category bears no relationship to the types of adverse effects or toxicity observed at doses exceeding the MRDD values. |
Total Assessments | integer | IRISTR | _ | #/ 0/ |
Sum of indicator values (0,1) for assessments in 5 toxicity review areas, with total ranging from 0-5 providing a rough indication the amount of study data available for a given substance. |
ToxCast_Testing Status |
defined text | TOXCST | _ | Phase I (II, III, ...) pending; in progress; discontinued; testing complete/ |
Status of the chemical substance in EPA ToxCast reseach program: "Phase I" ("Phase II", etc) followed by:
|
Website_URL
|
URL | As needed | _ | URL | Internet URL website address linking general Source information page or list; URLs to external website page providing chemical-specific data or content are included in new ChemicalPage_URL (added Oct 2007).
URL was checked at time of DSSTox data file publication. Please send DSSTox Error Report if website URL address no longer works or is changed. |
WtOfEvidence_ 1986Guideline Categories
|
defined text | IRISTR | _ | A; Human Carcinogen/
B1; Probable human carcinogen - based on limited evidence of carcinogenicity in humans/ B2; Probable human carcinogen - based on sufficient evidence of carcinogenicity in animals/ C; Possible human carcinogen/ D; Not classifiable as to human carcinogenicity/ E; Evidence of non-carcinogenicity for humans/ Information reviewed but value not estimated - refer to IRIS Summary./ Not assessed under the IRIS program./ Not applicable. This substance was not assessed using the 1986 cancer guidelines (US EPA 1986)./ |
Based on the EPA' 1986 Cancer Risk Assessment Guidelines, the Weight of Evidence determination assigns the substance to one of the following categories: Group A - Human Carcinogen; Group B1 - Probable human carcinogen based on limited evidence of carcinogenicity in humans; Group B2 - Probable human carcinogen based on sufficient evidence of carcinogenicity in animals; Group C - Possible human carcinogen; Group D - Not classifiable as to human carcinogenicity; Group E - Evidence of non-carcinogenicity for humans; Information reviewed but value not estimated - refer to IRIS Summary; Not applicable - this substance was not assessed using the 1986 cancer guidelines (US EPA 1986); Not assessed under the IRIS program. Note: The majority of IRIS Cancer Risk assessments are based on the 1986 guidelines. However, updates to these guidelines were published in 1996, 1999 and 2005 (see http://www.epa.gov/iris/backgr-d.htm), and superseded the earlier 1986 guidelines. Current IRIS assessments use the 2005 Guidelines for Carcinogen Assessment: http://cfpub.epa.gov/ncea/cfm/recordisplay.cfm?deid=116283) |
WtOfEvidence_ Cancer_Assessed
|
integer | IRISTR | _ | 1/ 0/
|
Value indicates whether Weight of Evidence for Carcinogenicity was assessed (1) or not (0) for this substance. See WtOfEvidence_Cancer_Narrative for description of approach. |
WtOfEvidence_ Cancer_Concern
|
defined text | IRISTR | _ | High/ Medium-High/ Medium/ Low-Medium/ Low/ Inadequate evidence/ blank
|
Weight-of-Evidence (WOE) for carcinogenicity Concern Level is assigned based on the type and sufficiency of evidence available for human risk and takes one of the following values: High, Medium-High, Medium, Low-Medium, Low, Inadequate evidence. See WtOfEvidence_Cancer_Narrative for description of approach and pgs 19-21 of http://oaspub.epa.gov/eims/eimscomm.getfile?p_download_id=439779). Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
"blank" or null entry indicates no assessment performed. |
WtOfEvidence_ Cancer_Narrative
|
memo | IRISTR | _ | Text
blank |
Weight-of-Evidence (WOE) for Carcinogenicity is a system used by the U.S. EPA for characterizing the extent to which the available data support the hypothesis that an agent causes cancer in humans. Under EPA's 1986 risk assessment guidelines the WOE was described by categories "A through E", Group A for known human carcinogens through Group E for agents with evidence of noncarcinogenicity (see WtOfEvidence_1986GuidelineCategories, and http://cfpub.epa.gov/ncea/cfm/recordisplay.cfm?deid=54933). Revised guidelines published in 1996, 1999, and 2005 have modified these cancer risk characterizations. The approach outlined in EPA's guidelines for carcinogen risk assessment (2005) considers all scientific information in determining whether and under what conditions an agent may cause cancer in humans, and provides a narrative approach to characterize carcinogenicity rather than categories. Five standard weight-of-evidence descriptors are used as part of the narrative and overall Concern Level is indicated based on all considered information (see WtOfEvidence_Cancer_Concern). Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
"blank" or null entry indicates no assessment performed. |
WtOfEvidence_ Updated GuidelinesUsed
|
defined text | IRISTR | _ | Updated US EPA [1996, 1999, or 2005] Guidelines used; see WtOfEvidence_ Cancer_Narrative. blank |
Field entry indicates when updated (newer than 1986) EPA Guidelines were used in the Weight of Evidence determination for cancer. Entry makes reference to 1996, 1999, or 2005 updated EPA Guidelines, with additional details provided in the WtOfEvidence_Cancer_Narrative field.
“blank” or null entry indicates no updated Guidelines were used. |
More> In the table above, Allowable Values list allowable field entries occurring in DSSTox SDF files, separated by slashes (/) for exclusive entries (i.e. cannot occur with another entry) and commas or spaces for non-exclusive entries (i.e., can occur with other values). These codes are defined and explained in the Description section; italicized note refers to the type of entry (e.g., Text). The pound symbol (#) indicates that the Allowable Values entry is a number. To minimize problems with import and export of SDF files, we avoid the use of commas and special characters in Allowable Values if possible.
Additional CPDBAS references
Main Citation: Russom, C.L., S.P. Bradbury, S.J. Broderius, D.E. Hammermeister, and R.A. Drummond (1997) Predicting modes of action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas). Environmental Toxicology and Chemistry 16(5): 948-967. (See Main EPAFHM Page for downloadable pdf file.) Additional References: 1. Anderson, E., G.D. Veith, and D. Weininger (1987) SMILES: A line notation and computerized interpreter for chemical structure. EPA/600/M-87-021. Technical Report. U.S. Environmental Protection Agency, Environmental Research Laboratory, Duluth, MN, USA.
Main Citation: Fang, H., W. Tong, L.M. Shi, R. Blair, R. Perkins, W. Branham, B.S. Hass, Q. Xie, S.L. Dial, C.L. Moland, and D.M. Sheehan (2001) Structure-activity relationships for a large diverse set of natural, synthetic, and environmental estrogens. Chem. Res. Tox. 14:280-294. Additional References: 1. Meylan, W. and P. Howard (1995) Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92. |