EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX Page 1 of 3 U.S. Environmental Protection Agency Distributed Structure-Searchable Toxicity (DSSTox) Public Database Network Recent Additions | Contact Us | Print Version Search: m EPA Home > Research & Development > Computational Toxicology Research > DSSTox > StructureDataFiles > SDF Download Page: IRISSI Home About DSSTox Work in Progress Frequent Questions Structure Data Files Central Field Definition Table Apps, Tools & More DSSTox Community Site Map Glossary of Terms Help SDF Download Page: IRISSI: EPA Integrated Risk Information System (IRIS) Structure-Index Locator File ** New DSSTox Structure-Index Locator File 10Apr2006 Quick & Easy File Downloads: FTP Download Instructions * Description <* Source Website * SDF Fields «* SDF Content Summary * SDF Version History SDF Download Table |Download| * DSSTox Citation <* Disclaimer Description: EPA's Integrated Risk Information System (IRIS) database was developed and is maintained by EPA's Office of Research and Development, National Center for Environmental Assessment. IRIS is a database of human health effects that may result from exposure to various substances found in the environment. IRIS was initially developed for EPA staff in response to a growing demand for consistent information on chemical substances for use in risk assessments, decision-making and regulatory activities. The information in IRIS is intended for those without extensive training in toxicology, but with some knowledge of health sciences. The IRIS Source website contains a chemical substance index linking to "Quick View" (abbreviated content) or "Full IRIS Summary Documents" for over 540 chemical substances. The DSSTox IRISSI Structure- Index Locator File indexes both the chemical substance listing of the website, but includes the corresponding URLs for the Quick View abbreviated summaries for all listed substances allowing users to link directly to these abbreviated data pages (WebsiteURL). Maintenance of the DSSTox IRISSI file content will involve periodic updates to include new chemical substance records as they are added to the IRIS Source Website database, coordinating with the EPA IRIS program to provide corresponding content to the DSSTox IRISSI SDF. Inclusion of the IRISSI structure-index content in the DSSTox Master Structure-Index File will expand the reach of users to this IRIS content. In addition, deposition of the DSSTox IRISSI SDF into PubChem under the "EPA DSSTox" [sourcename] will enable broad structure and analog- searching capabilities and location of IRIS data records (through the Website URL explicit links) both across the entire DSSTox data inventory, and across the very large bioassay data inventory maintained within PubChem. Future enhancements of IRISSI could include explicit incorporation of summary data values from IRIS Summary Documents on the IRIS Source Website into DSSTox SDF data fields for enhanced relational searching capabilities. See EPA Activities for a more complete listing of DSSTox - EPA program activities & collaborations. Source Website: http://www.epa.gov/iris/ IRISSI SDF Fields (18 total) http://www.epa.gov/ncct/dsstox/sdf irissi.html 9/18/2006 ------- EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX Page 2 of 3 DSSTox Standard Chemical Fields (17) Website URL (field contains chemical-specific "Quick View Summary Data" links) (sample URL for DSSTox record #1) http://cfpub.epa.gov/iris/quickview.cfm7substance nmbr=0442 IRISSI SDF Content Summary -10 April2006 IRISSI SDF Content Totals_v1a # Records 544 DSSTox Standard Chemical Fields 17 IRISSI Source Fields 1 Total # Fields 18 Chemical Content Counts_v1a STRUCTURE ChemicalTvpe: defined organic 465 inorganic 57 organometallic 17 no structure 5 STRUCTURE TestedForm DefinedOrganic: parent 449 complex 2 salt 4 salt complex 0 TestSubstance Description: single chemical compound 493 defined mixture or formulation 24 undefined mixture 4 macromolecule 0 unspecified or multiple forms 23 LI Return to Top SDF Version History: An initial list of IRISSI chemical names and CASRN was extracted from the chemical listing provided on the IRIS Source Website. Based initially on CASRN matching, DSSTox Standard Chemical Fields were populated first from the existing DSSTox Master File content, with remaining chemical information populated from a variety of commercial and public resources (see Chemical Information Quality Review Procedures) and all CASRN and chemical names reconciled. A Python script was written to automatically extract the list of chemical-specific URL addresses for "Quick View Summaries" from the IRIS html chemical listing page. File Download and View Notes: Provided below, in addition to the main SDF file (see More on SDF). are: a downloadable MS Excel (MS Office 2003) file containing the full SDF data contents in table form, minus the chemical structure field [file created with CambridgeSoft ChemFinder plug- in to MS Excel 2003]; and a PDF tiling view of all chemical structures contained in the SDF, http://www.epa.gov/ncct/dsstox/sdf irissi.html 9/18/2006 ------- EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX Page 3 of 3 annotated with TestSubstance CASRN and truncated TestSubstanceChemicalName field entries for the tested form of the chemical [file created with ACD ChemFolder, ver. 8.0, ACD Labs], The files contained in the following download table constitute the main DSSTox products. DSSTox Structure Data Files and DSSTox File Names adhere to strict formatting standards and conventions. For more information, see More on DSSTox Standard Chemical Fields. Known Problems & Fixes, Chemical Information Quality Review Procedures, and How to Use DSSTox Files. 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. exit pisciaiifiiFl File Types Description File Size Format Data Files: IRISSI SDF Structure Data File • Data Table (no structures) • Structures Table IRISSI via 544 10Apr2006.sdf IRISSI via 544 10Apr2006 nostructures.xls IRISSI via 544 10Apr2006 structures.pdf(PDF, 11pp., 1.1MB) *.zip 513KB H f- File Error Re|K>it Quick & Easy File Downloads: FTP Download DSSTox Citation: M.A. Wolf, J. Burch, and A.M. Richard (2006) DSSTox EPA Integrated Risk Information System Structure-Index Locator File: SDF File and Documentation, Launch version IRISSI_v1a_544_10Apr2006, www.epa.gov/nheerl/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. U Return to Top EPA Home | Privacy and Security Notice | Contact Us Last updated on Monday, July 17th, 2006 URL: http://www.epa.gov/ncct/dsstox/sdf_irissi.html http://www.epa.gov/ncct/dsstox/sdf irissi.html 9/18/2006 ------- |