Recent Additions & History

This page contains announcements of new and past postings of DSSTox databases, or major additions of content to this website.

27 March 2009

ARYEXP: European Bioinformatics Institute (EBI) ArrayExpress Repository for Gene Expression Experiments **Updated to v2a
Corresponds to updated content of EBI ArrayExpress website as of 20 January 2009.

GEOGSE: National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) Series Experiments **Updated to v2a
Corresponds to updated content of NCBI GEO website as of 02 February 2009.

NTPHTS: National Toxicology Program High-Throughput Screening Structure-Index File **Updated to v2c
Minor modifications to 9 structures based on additional review.

19 February 2009

KIERBL: EPA Estrogen Receptor Ki Binding Study (Laws et al.) Database File ** New File
Includes experimental Estrogen Receptor (ER) binding IC50 and Ki results for 50 chemicals (17 binders) included in the Main Citation (Laws et al., 2006) and previously unpublished results for 228 structurally diverse environmental chemicals for which no ER binding was observed in initial screening studies.

12 February 2009

TOXCST: Research Chemical Inventory for EPA's ToxCast Program ** Updated to v3a
Minor QC corrections and new fields for identifying replicates and parent0-metabolite pairs.

**Announcement: The DSSTox TOXCST Structure-Index File will accompany high-throughput screening and in vivo bioassay data being made available for this chemical inventory to participants of the first ToxCast™ Data Analysis Summit hosted by EPA's National Center for Computational Toxicology.

NTPBSI: National Toxicology Program Bioassay On-line Database Structure-Index Locator File ** Updated to v4b
Corresponds to updated content of NTP website as of 13 January 2009.

STRUCTURE_InChI and STRUCTURE_InChIKey field entries in newly published or updated files will conform to newly released InChI 1.02 Standards .

27 October 2008

ARYEXP: European Bioinformatics Institute (EBI) ArrayExpress Repository for Gene Expression Experiments ** New Files
Structure-index locator file corresponds to chemical exposure-related experiments of ArrayExpress Repository with links to Experimental Accession numbers associated with each substance (data extracted 20Sept2008). Auxiliary data file (ARYEXP_Aux) indexed by chemical-experiment pair, includes 44 additional data fields.

GEOGSE: National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) Series Experiments ** New Files
Structure-index locator file corresponds to chemical exposure-related experiments of GEO Series Repository with links to Series Accession numbers associated with each substance (data extracted 20Sept2008). Auxiliary data file (GEOGSE_Aux) indexed by chemical-experiment pair, includes 18 additional data fields.

15 September 2008

NTPBSI: National Toxicology Program Bioassay On-line Database Structure-Index Locator File ** Updated to v4a
Corresponds to updated content of NTP website, with addition of 12 new records and studies.

15 August 2008

Enhancements to DSSTox Structure Browser - Version 2.0

Expanded "link-in" options and user-defined limits to allow external websites to access DSSTox Structure Browser Search Results pages
Minimum of 10 structure similarity hits displayed regardless of similarity search threshold
New External Resources feature provides structure-based "link-outs" to public on-line resources, such as PubChem, ChemSpider, and Lazar In Silico Toxicology ; (link-out to EPA ACToR coming soon, est. Sept. 2008)
Structure "hit" resubmit feature, from either text or structure search, to faciliate structure look-up and searching

29 April 2008

Minor QA revisions to TOXCST and CPDBAS; single structure change in CPDBAS.

24 April 2008

NTPBSI: National Toxicology Program Bioassay On-line Database Structure-Index Locator File ** Updated to v3a

All current DSSTox Data File substance inventories are now available in PubChem, with explicit DSSTox bioassay summary data provided for main data files (see listing below).

Note: Updated instructions and PubChem_SID txt files for use in searching and retrieving PubChem data for DSSTox substances will soon be posted on this website (est. May 2008).

25 February 2008

***File Updates and Enhancements:

Addition of new DSSTox Standard Chemical Field to all files: STRUCTURE_InChIKey

Additional QA review, structure/CAS modifications, elimination of abbreviations in field entries, etc.

Addition of categorical and ranked activity summary fields in 5 DSSTox Data Files (CPDBAS, DBPCAN, EPAFHM, FDAMDD, NCTRER), corresponding to standard PubChem bioassay activity fields:

PUBCHEM_ACTIVITY_OUTCOME (active/inactive/inconclusive):

ActivityOutcome_CPDBAS_Rat
ActivityOutcome_CPDBAS_Mouse
ActivityOutcome_CPDBAS_Hamster
ActivityOutcome_CPDBAS_Dog_Primates
ActivityOutcome_CPDBAS_Mutagenicity
ActivityOutcome_CPDBAS_SingleCellCall
ActivityOutcome_CPDBAS_MultiCellCall
ActivityOutcome_DBPCAN
ActivityOutcome_EPAFHM
ActivityOutcome_NCTRER

PUBCHEM_ACTIVITY_SCORE [log(1/ activity) mapped onto INTEGER[0-100] range):

ActivityScore_CPDBAS_Rat
ActivityScore_CPDBAS_Mouse
ActivityScore_CPDBAS_Hamster
ActivityScore_DBPCAN
ActivityScore_EPAFHM
ActivityScore_FDAMDD
ActivityScore_NCTRER

08 February 2008

TOXCST: Research Chemical Inventory for EPA's ToxCast Program - ** Updated to v2b

31 October 2007

CPDBAS: Carcinogenic Potency Database Summary Tables - All Species - Updated to v5a, includes 66 new chemical records and over 400 new or modified experimental results to correspond to newly published content on the CPDB website .

HPVISD: EPA High Production Volume Information System (HPV-IS) Data - New v1a file created to specifically mirror full chemical content of HPV-IS with URLs to chemical data pages provided; content previously incorporated into HPVCSI_v2a relative to HPV-IS has been removed in newly modified HPVCSI_2b structure-index file.

Coinciding with the NTPBSI_v2a update, the NTP Bioassay On-line Database search page now provides users the option of structure-searching the NTP database inventory through a direct link to the DSSTox Structure-Browser.

Expanded instructions for Retrieving NTPHTS PubChem Bioassay Data have been posted.

27 September 2007

TOXCST: Research Chemical Inventory for EPA's ToxCast Program - ** Updated to v2a

28 August 2007

***Launch of DSSTox Structure-Browser v1.0:

A new structure-search capability for published DSSTox Data Files, allows users to search by DSSTox Standard Chemical Fields; includes options for:

Text Search: Chemical Name, CAS RN, InChI, Formula
Structure Search (Exact, Substructure, Similarity): SMILES or Structure Drawing Tool entry

DSSTox Structure-Browser information Page

***Revised Standard ID Fields for all DSSTox files:

Modified Record, File, Chemical, and Generic Substance ID fields to index all unique DSSTox structures and substances, and link to file record and version

***New DSSTox Data Files:

TOXCST: Research Chemical Inventory for EPA's ToxCast Program - New Structure-Index file
IRISTR: EPA Integrated Risk Information System Toxicity Review Data File - addition of 33 new IRIS content data fields to previous IRISSI Structure-Index file

***File Updates and Enhancements:

NTPBSI: National Toxicology Program Bioassay Structure-Index Locator File - updated URLs and Study Area indices
HPVCSI: EPA High Production Volume Challenge Program Structure-Index Locator File - 5 new testing status fields and added URLs for >980 substance data pages in HPV Information System
CPDBAS: Carcinogenic Potency Database Summary Tables - All Species - new and modified activity summary fields
All files: Additional QA review, elimination of abbreviations in fields, etc.

New/Updated Information Pages:
DSSTox Structure-Browser Information
DSSTox Master File Information
DSSTox Chemical Information Quality Review Procedures

08 June 2006

***Revised Standard Chemical Fields for all DSSTox files:

Revised DSSTox Standard Chemical Fields
Chemical & Substance ID fields to index all unique DSSTox structures and substances
Updated IUPAC names and InChI codes (v. 1.0)
Major Chemical Information Quality Review of all DSSTox structure data files

***New DSSTox Structure Data Files:

New Structure Data Files Index and SD File Types

IRISSI: EPA Integrated Risk Information System Stucture-Index Locator File ** Note IRISSI changed to IRISTR 28Aug2007
NTPBSI: National Toxicology Program Bioassay Stucture-Index Locator File
HPVCSI: EPA High Production Volume Challenge Program Stucture-Index File (URLs updated 04Oct2006)
NTPHTS: National Toxicology Program High-Throughput Screening Structure-Index File
DSSToxMaster: DSSTox Master Structure-Index FIle

***Expanded Carcinogenic Potency Database - All Species (CPDBAS):

Added chemical records and revised data entries,
Activity Category fields, URL links to chemically indexed data pages on CPDB Source website -- see CPDBAS

***Coordinating Public Efforts:

DSSTox data files structure-searchable on PubChem
DSSTox providing structure lists to NIH Molecular Libraries Initiative
Expanded collaborations with the NIEHS National Toxicology Program

New Information Pages:
Chemical Info Quality Review Procedures
DSSTox Master Structure-Index File
Known Problems & Fixes
More on Structure Data File Types
SDF Viewers, Structure Browsers & CRD Apps
Searching DSSTox Files on PubChem

07 March 2005

New Database Addition:
FDA Maximum (Recommended) Daily Dose Database (FDAMDD) of 1217 pharmaceuticals:
FDAMDD_v1a_1217_1Mar05

Expanded and modified versions (v2a):
CPDBAS_v2a_1451_1Mar05
DBPCAN_v2a_209_1Mar05
EPAFHM_v2a_617_1Mar05
NCTRER_v2a_232_1Mar05

Consolidated, updated Carcinogenic Potency Database - All Species (CPDBAS), 1451 compounds: 91 new records added to v2a;
CAS registry numbers added to EPAFHM, NCTRER, and DBPCAN

New Standard Fields added to all DSSTox files:
InChI (IUPAC/NIST Chemical Identifier) unique structure-text codes
IUPAC systematic chemical names (generated by ACD/Name)
Standard Toxicity Fields: StudyType, Species, Endpoint fields

New Features of Site:
FTP Download Instructions for easy access to archived and new DSSTox data files
New information pages: InChI, DSSTox Standard Toxicity Fields
Links to External Public Databases adopting DSSTox standards: ISSCAN

29 March 2004

Correction to structure in CPDBPR_v1b_29_29Mar04. See CPDBAS Log File for details. Thanks to ACD Labs for Error Report.

10 March 2004

Initial DSSTox website launch date of 4 main databases:
DBPCAN_209_v1a_19Oct03
EPAFHM_617_v1a_19Oct03
NCTRER_232_v1a_17Nov03
CPDBRM_1354_v1a_15Oct03, CPDBPR_27_v1a_15Oct03, CPDBHA_80_v1a_15Oct03, CPDBDG_5_v1a_15Oct03

Recent Additions & History

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