EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX Page 1 of 4 U.S. Environmental Protection Agency Distributed Structure-Searchable Toxicity (DSSTox) Public Database Network Recent Additions | Contact Us | Print Version Search: m 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 EPA Home > Research & Development > Computational Toxicology Research > DSSTox > StructureDataFiles > SDF Download Page: NTPBSI SDF Download Page: NTPBSI: National Toxicology Program Bioassay On-line Database Structure-Index Locator File ** New DSSTox Structure-Index Locator File 10Apr2006 Quick & Easy File Downloads: FTP Download Instructions <* Description * Source Website * Source Contacts * SDF Fields <* SDF Content Summary * SDF Version History SDF Download Table |Download| «* DSSTox Citation * Disclaimer Description: The National Toxicology Program makes available data from more than 500 two- year, two species, toxicology and carcinogenesis studies collected by the NTP and its predecessor, the National Cancer Institute's Carcinogenesis Testing Program. The NTP database also contains the results collected on approximately 300 toxicity studies from shorter duration tests and from genetic toxicity studies, which include both in vitro and in vivo tests. In addition, test data from the immunotoxicity, developmental toxicity and reproductive toxicity studies are continually being added to this database. Data from these various studies are indexed by Chemical Name and CASRN and organized into 5 Study Areas. These data are publicly viewable and accessible from the NTP Website exit Disclaimed. hosted at the National Institute of Environmental Health Sciences (NIEHS); choose the Study Data Search exit Disclaimer option. The DSSTox NTPBSI Structure-Index Locator File offers the full complement of DSSTox Standard Chemical Fields for the NTP Bioassay On-line Database, and additionally provides indicator fields for each of the 5 study areas represented in the database (a value of "1" indicates study data availability for the chemical record, whereas a value of "0" indicates no study data). Maintenance of this DSSTox NTPBSI file will be coordinated with the NTP database program. In addition, inclusion of the DSSTox NTPBSI structure-index content in the DSSTox Master Structure-Index File will expand the reach of users to this NTP Bioassay On-line database content. Deposition of the DSSTox NTPBSI 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. Deeper content DSSTox databases, with overlapping structure-index content to NTPBSI, are being constructed in the areas of genetox (NTPGTZ) and immunotox (IMMTOX). Collaborations with the NTP High- Throughput Screening iexit Disclaimer] program are also currently underway, involving publication of a structure-index file (NTPHTS) for a chemical data set (content largely overlapping with NTPBSI) submitted for bioassay screening at the NIH Molecular Libraries Roadmap - Chemical Genomics Center (NCGC). See Coordinating Public Efforts and Work in Progress for additional information on DSSTox NTP collaborations. http://www.epa.gov/ncct/dsstox/sdf ntpbsi.html 9/18/2006 ------- EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX Page 2 of 4 Source Website: NIEHS's National Toxicology Program, http://ntp- apps.niehs.nih.gov/ntp tox/index.cfm Iexit Disclaimer I Source Contacts: Beth Bowden, email: bowdenl@niehs.nih.gov; Ray Tice, email: tice@niehs.nih.gov NTPBSI SDF Fields (24 total) DSSTox Standard Chemical Fields (18; includes optional ChemicalReplicateCount field) Website URL e.g. (Diethvlamino')ethanol iexit Disciaimerl NTPStudyArealmmunoTox NTPStudyAreaReproTox NTPStudyAreaGeneTox NTPStudyAreaCancerChronicTox NTPStudyAreaDevelopTox NTP_StudyArea field entries = 1 or 0, indicating presence or absence of data in on-line database for each of 5 NTP study areas NTPBSI SDF Content Summary -10 April 2006 NTPBSI SDF Content Totals_v1a # Records 2415 DSSTox Standard Chemical Fields 18 NTPBSI Source Fields 6 Total # Fields 24 Chemical Content Counts_v1a STRUCTURE ChemicalTvpe: defined organic 2096 inorganic 84 organometallic 78 no structure 157 STRUCTURE TestedForm DefinedOrganic: parent 2096 complex 139 salt 94 salt complex 4 TestSubstance Description: single chemical compound 2081 defined mixture or formulation 155 undefined mixture 146 macromolecule 27 i ii 1 http://www.epa.gov/ncct/dsstox/sdf ntpbsi.html 9/18/2006 ------- EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX Page 3 of 4 unspecified or multiple forms|| 6 U Return to Top SDF Version History: An initial list of NTPBSI chemical names and CASRN was extracted from the NTP Source Website with assistance from NTP Sources, William (Skip) Eastin and Beth Bowden. 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. In addition, NTP Sources provided assistance with collation of chemical-specific URL addresses and provided summary listings allowing population of the Study Area Indicator fields in NTPBSI. 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, annotated with TestSubstance CASRN and truncated TestSubstance ChemicalName 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 additional 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 WnZip. [exit Disciaimeri File File Types Description gjze Format Data Files: NTPBSI SDF Structure Data File NTPBSI via 2415 10Acr2006.sdf H (noaaiuTaS'es) HTPBSI »1a 2415 10Ap,2006 nostructures.xls 2 ^ g| • Structures Table XTs /mb)2"15 1°A"r2°°6 •'mctur""d"PDF- File Error Re|ioit Quick & Easy File Downloads: FTP Download DSSTox Citation: Burch, J., W.C. Eastin, B. Bowden, M.A. Wolf, and A.M. Richard (2006) DSSTox National Toxicology Program Bioassay On-line Database Structure-Index Locator File: SDF File and Documentation, Launch version NTPBSI_v1a_2415_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 http://www.epa.gov/ncct/dsstox/sdf ntpbsi.html 9/18/2006 ------- EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX Page 4 of 4 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 Thursday, August 24th, 2006 URL: http://www.epa.gov/ncct/dsstox/sdf_ntpbsi.html http://www.epa.gov/ncct/dsstox/sdf ntpbsi.html 9/18/2006 ------- |