![[logo] US EPA](https://webarchive.library.unt.edu/eot2008/20081029042157im_/http://www.epa.gov/epafiles/images/logo_epaseal.gif){kind=logo}
SDF Download Page
HPVISD: EPA High Production Volume Information System (HPV-IS) Data
Structure-Index Locator File
** Version 1b DSSTox Structure-Index File, updated 15 February 2008 (website content from Nov 2007)
Additional QA
Includes new fields: Note_HPVISD and InChIKey Standard Chemical Field
Quick & Easy File Downloads: FTP Download Instructions
Description
New Users: For general information, see DSSTox Project Goals and About DSSTox. For additional information on DSSTox SDF (Structure Data Format) files and their use in Chemical Relational Databases, see More on SDF and More on CRDs.
Description: The following text was taken from EPA's High Production Volume Information System (HPV-IS) website:
"The High Production Volume Information System (HPVIS) is a database that provides access to health and environmental effects information obtained through the High Production Volume (HPV) Challenge. This program 'challenges' companies to make this data publicly available on chemicals produced or imported into the United States in quantities of 1 million pounds or more per year. Under the program, when companies, such as chemical manufacturers and trade associations, voluntarily sponsor a set of HPV chemicals, they provide existing data or perform tests on the chemicals, and submit their test data to this database. To ensure consistency, sponsors follow the Screening Information Data Set (SIDS), developed by the Organization for Economic Cooperation and Development (OECD). SIDS provides internationally agreed upon tests for screening chemicals for human and environmental hazards.
HPVIS consists of basic hazard (toxicity) and environmental fate information on HPV chemicals that can be used by environmental managers, public decision-makers, and others in their own health and environmental protection activities. HPVIS submissions contain data on up to 50 endpoints organized into the following four disciplines described at the end of this paragraph. Click on any of the disciplines to view a list of the HPVIS endpoints included in that discipline. Click on any of the individual endpoints to view the specific data fields defined for each endpoint. Note: this information is metadata - information describing the data that is included in HPVIS. To view the actual data, use the Search box on the right side of this page.
Physical/chemical properties (e.g., melting point, vapor pressure) Environmental fate and pathways (e.g., biodegradation, stability in soil) Ecotoxicity (e.g., fish toxicity, toxicity to aquatic plants) Mammalian health effects (e.g., reproductive toxicity, developmental toxicity)
- Physical/chemical properties (e.g., melting point, vapor pressure)
- Environmental fate and pathways (e.g., biodegradation, stability in soil)
- Ecotoxicity (e.g., fish toxicity, toxicity to aquatic plants)
- Mammalian health effects (e.g., reproductive toxicity, developmental toxicity"
HPVISD contains the full complement of DSSTox Standard Chemical Fields as well as URL links to chemical-specific data pages within the HPV Information System for the current inventory of 1006 substances. The HPVISD file enables structure-searching from the DSSTox Structure-Browser, which, in turn, enables a structure-searching capability directly from the HPV Information System website (coming soon). In addition, deposition of the DSSTox HPVISD SDF into PubChem under the "EPA DSSTox" [sourcename] will enable broad structure and analog-searching capabilities both across the entire DSSTox data inventory, and across the very large bioassay data inventory maintained within PubChem (projected by Dec 2007). Maintenance of this DSSTox HPVISD file is being coordinated with the EPA HPV-IS program to provide corresponding chemical structure content. Future enhancements of HPVISD may include explicit incorporation of summary data values extracted from the on-line HPV Information System into DSSTox SDF data fields for enhanced relational searching and modeling capabilities. See EPA Activities for a more complete listing of DSSTox EPA program activities & collaborations.
Return to Top
Source Websites: EPA's High Production Volume Information System (HPVIS) http://www.epa.gov/hpvis/.
Note: HPV Website is regularly updated, whereas HPVISD content is snapshot from Nov 2007. |
Source Contact: General contact information: http://www.epa.gov/hpvis/contact.htm
Return to Top
Guidance for Use: Although significant amounts of data are housed in the HPV-IS system, modelers and others should be aware that these data are of variable quality and format, submitted from a wide variety of industry sources and using non-uniform experimental protocols. A sample procedure for extracting data for a particular endpoint (mammalian acute toxicity) from EPA HPV-IS follows:
Under Endpoint Search Results are listed the number and range of results for 10 possible submitted concentration units. Each set of results can be viewed independently, indexed by CAS RN.
Users are not able to extract the full data set or tailor queries on the on-line HPV-IS system. Users are additionally cautioned that results may be shown for a chemical substance related to, but not identical to the query chemical (e.g., if a structure-search is used to locate a chemical data page). Results may be provided, instead, for a representative test chemical affiliated with the accepted HPV chemical category under which the query chemical falls. For more information, consult the HPV-IS website.
DSSTox Standard Chemical Fields (19)
e.g. Benzaldehyde
Return to Top
HPVISD SDF Content Summary - 15 February 2008
HPVISD SDF Content |
Totals_v1a | Totals_v1b |
|---|---|---|
# Records
|
1006
|
1006
|
DSSTox Standard Chemical Fields
|
18 |
19 |
HPVCSI Source Fields
|
1 |
2 |
Total # Fields
|
19 |
21 |
Chemical Content |
Counts_v1a | Counts_v1b |
defined organic |
662
|
662
|
inorganic |
0 |
0 |
organometallic |
42 |
42 |
no structure |
301 |
301 |
| STRUCTURE_TestedForm_ DefinedOrganic: |
||
parent |
584
|
584
|
complex |
11 |
11 |
salt |
66 |
66 |
salt complex |
1 |
1 |
| TestSubstance_Description: | ||
single chemical compound |
517
|
517
|
macromolecule |
1 |
1 |
unspecified or multiple forms |
0
|
0
|
mixture or formulation |
488
|
488
|
Note: HPVISD contains a large percentage (49%) of mixtures and macromolecules compared to other DSSTox Structure Data Files. Where possible, we provide some description of the substance in the ChemicalNote field. In addition, for nearly 40% of the substances classified as mixtures and macromolecules (489-301=188), HPVISD incorporates a single representative STRUCTURE based on DSSTox expert review . This structure information is provided not as definitive characterization, but to allow the HPVISD record to be "located" by a structure search.
Return to Top
Version 1 Notes: Previously, URLs for chemical substance-specific toxicity test data pages in the EPA HPV-IS were included in v2a of the DSSTox file HPVCSI for approximately one third of the HPVCSI inventory. However, since the HPVCSI file is static and does not fully cover the content of the HPV-IS, HPVISD has been created to cover the HPV-IS inventory more precisely, and to include the corresponding chemical data page URLs for the HPV-IS system. As a result, HPV-IS URLs have been removed in the v2b update of HPVCSI.
In addition, with the availability of more detailed description of chemical mixture substance records in the published HPV-IS Robust Summaries, 14 new structures were added and 23 modified in the shared chemical content of HPVCSI and HPVISD.
Version 1b Notes: HPVISD_v1b includes minor structure changes/modifications and addition of a Note_HPVISD field to document changes to structure record. new STRUCTURE_InChIKey field (25 character abbreviated InChI for use in structure-indexing applications) added as a DSSTox Standard Chemical Field to all DSSTox files.
Return to Top
File Download Notes: The following files are offered in the DownLoad table below:
Structure Data File (SDF) is the main DSSTox product, providing the complete inventory of chemical structures, DSSTox Standard Chemical Fields, and all Source-specific data fields [Note: the structure field is blank for all records containing mixtures or undefined substances];
You will need Adobe Acrobat Reader, available as a free download, to view the Adobe PDF files on this page. See EPA's PDF page to learn more about PDF, and for a link to the free Acrobat Reader.
Zip files may be decompressed using a utility such as WinZip.  |
|
||||||||||||||||||||||||||||||||||||
These files constitute the main DSSTox products. DSSTox Structure Data Files and DSSTox File Names adhere to strict formatting standards and conventions. For additional information, see More on DSSTox Standard Chemical Fields, Known Problems & Fixes, Chemical Information Quality Review Procedures, and How to Use DSSTox Files.
Quick & Easy File Downloads: FTP Download
Acknowledgements: DSSTox HPVISD was created largely from the existing structure-inventory of the previously published DSSTox HPVCSI File. All QA review and structure modifications to HPVCSD and HPVISD content were carried out by Maritja Wolf (Lockheed Martin, Contractor for EPA). HPV Information System URLs originally were provided by Gloria Drayton Miller (OPPT, EPA), with assistance from Jeffrey Ballard (OPPT, EPA), and Jeffrey Tayler (OPPT, EPA). Subsequent updates to this URL listing to coordinate with curent HPV-IS website content was provide by Matt Martin (EPA) and further supplemented by Maritja Wolf (Lockheed Martin, Contractor for EPA).
DSSTox Citation:
Wolf, M.A., M. Martin, and A.M. Richard (2008)
DSSTox EPA High Production Volume Information System Data - Structure-Index Locator File: SDF File
and Documentation, Updated version: HPVISD_v1b_1006_15Feb2008, www.epa.gov/ncct/dsstox/
Disclaimer: Every effort is made to ensure that DSSTox SDF files and associated documentation are error-free, but neither the DSSTox Source collaborators nor the EPA DSSTox project team make guarantees of accuracy, nor are any of these persons to be held liable for any subsequent use of these public data. The contents of this webpage and supporting documents have been subjected to review by the EPA National Center for Computational Toxicology and approved for publication. Approval does not signify that the contents reflect the views of the Agency, nor does mention of trade names or commercial products constitute endorsement or recommendation for use.
EPA/600/C-06/009
Return to Top