The Computational Toxicology Program within the U.S. Environmental Protection Agency (EPA) integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human and environmental health risks.  A key component of this integration effort is the mapping of chemical identifiers from a broad range of data sources to Distributed Structure-Searchable Toxicity (DSSTox) substances using our chemical list curation protocol (CLCP).  Source identifiers typically consist of chemical names, sometimes with CAS-RN, and less often with SMILES or mol files.  Structure-centric databases, such as PubChem and ChemSpider, use purely automated approaches to resolve Source substance identifiers (SSIDs) with the goal of mapping to unique chemical structures (CIDs). In contrast, the goal of the DSSTox CLCP is to accurately map SSIDs to a unique DSSTox substance (DTXSID) and, if possible, a unique structure (DTXCID). The CLCP uses a combination of automated mappings to DTXSIDs and expert manual curation review to resolve conflicts in list identifiers (e.g., the chemical common name maps to one DTXSID, CASRN maps to another). The CLCP has resulted in the mapping of nearly 350 data sources to DSSTox substances, and in the process identified and resolved conflicting source/structure information for the chemistry associated with each list member.  Three specific applications of the CLCP will be described: (1) mapping of chemicals identified as “active” under the EPA Toxic Substances Control Act (TSCA), (2) collection and mapping of a set of endocrine reference chemicals, and (3) mapping chemical substances to animal toxicity values stored in our Toxicity Value database.  Lists processed through the CLCP that are approved for public-release are published on the List page (https://comptox.epa.gov/dashboard/chemical_lists) of the CompTox Chemicals Dashboard and support modeling efforts within the National Center of Computational Toxicology.  <i>This abstract does not reflect U.S. EPA or OECD policy.</i><br/>

Mapping of chemical identifiers to DSSTox to enable data integration in the US-EPA CompTox Chemicals Dashboard

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.