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EPAs DSSTox Chemical Database: A Resource for the Non-Targeted Testing Community (EPA NTA workshop)
Citation:
Richard, A., Chris Grulke, I. Thillainadarajah, K. Mansouri, J. Kancherla, R. Judson, AND A. Williams. EPAs DSSTox Chemical Database: A Resource for the Non-Targeted Testing Community (EPA NTA workshop). Presented at Advancing Non-targeted Analyses of Xenobiotics in Environmental and Biological Media, RTP, NC, August 18 - 19, 2015. https://doi.org/10.23645/epacomptox.5077765
Impact/Purpose:
Presentation at Nontargeted Screening Workshop in RTP,NC on 8-19-2015.
Description:
EPA’s DSSTox database project, which includes coverage of the ToxCast and Tox21 high-throughput testing inventories, provides high-quality chemical-structure files for inventories of toxicological and environmental relevance. A feature of the DSSTox project, which differentiates it from other public database efforts, is the level of review applied to ensuring the accuracy and consistency of chemical structures assigned to chemical abstracts service registry numbers (CASRN) and names. The latter, in turn, are the main identifiers linking environmental substances in the scientific literature and regulatory documents to exposure and effects data. DSSTox_v2 represents a significant expansion of the DSSTox project to encompass a much larger fraction of the chemical universe of potential interest to the exposure and non-targeted testing communities. This universe now includes potential endocrine disruption chemicals, EPA’s Substance Registry System, ChemID, PubChem, and EPA’s ACToR database. An automated cheminformatics workflow links the original chemical substances (CASRN, name, structure) to their less specific structural representations (desalted, destereo) and spectral identifiers (e.g. monoisotopic mass, formula). DSSTox_v2 also uses a strategic combination of manual curation with automated cheminformatics processing to assign a quality score (1-6) to each chemical according to the level of confidence in CAS-name-structure associations. The top 4 quality bins, which generally exceed public data standards, currently include more than 150K chemical substances and are heavily enriched with environmentally relevant chemicals. The remaining 600K+ chemicals extracted from public domain databases have been flagged with errors and identifier inconsistencies, which affect all data associations. Efforts are underway to create a broad suite of publicly available web-services and dashboard utilities to enable structure-searching as well as flexible access to DSSTox chemical files and structure-processing tools. The breadth of coverage of the DSSTox_v2 project pertaining to environmental chemicals, combined with utilities to accurately process and link chemical structure properties (mass, formula) to substances and associated data, are features that align well with and can be tailored to service the larger objectives of the non-targeted testing community. Abstract does not reflect EPA policy.
URLs/Downloads:
DOI: EPAs DSSTox Chemical Database: A Resource for the Non-Targeted Testing Community (EPA NTA workshop)
EPA NTA WKSHOP PRESENTATION ARICHARD V4.PDF (PDF, NA pp, 4595.312 KB, about PDF)