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The EPA CompTox Chemistry Dashboard: A Web-Based Data Integration Hub for Environmental Chemistry and Toxicology Data
Citation:
Williams, A. The EPA CompTox Chemistry Dashboard: A Web-Based Data Integration Hub for Environmental Chemistry and Toxicology Data. Presented at Research Triangle Institute Lunch and Learn, RTP, NC, February 13, 2018. https://doi.org/10.23645/epacomptox.6877016
Impact/Purpose:
Presentation at Research Triangle Institute Feb 2018; an overview of data mining techniques and toxicity forecasting at the National Center for Comptational Toxicology
Description:
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data driven approaches. As an outcome of these efforts, the National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. A series of software applications and databases have been produced over the past decade to deliver these data but recent developments have focused on the development of a new cheminformatics architecture that assembles resources into a single platform. Our web application, the CompTox Chemistry Dashboard provides access to data associated with ~760,000 chemical substances. These data include experimental and predicted physicochemical property data, bioassay screening data associated with the ToxCast program, product and functional use information and a myriad of related data of value to environmental scientists. The dashboard provides chemical-based searching using chemical names, synonyms and CAS Registry Numbers. Flexible search capabilities allow for chemical identification based on non-targeted analysis studies using mass spectrometry. Chemical identification using both mass and formula-based searching utilizes rank-ordering of results via functional use statistics, thereby providing a solution to help prioritize chemicals for further review when detected in environmental media. This presentation will provide an overview of the dashboard, its capabilities for delivering data to the environmental chemistry community and how the architecture provides a foundation for the development of additional applications to support chemical risk assessment. This abstract does not reflect U.S. EPA policy.
URLs/Downloads:
DOI: The EPA CompTox Chemistry Dashboard: A Web-Based Data Integration Hub for Environmental Chemistry and Toxicology Data
RTI CHEMISTRY DASHBOARD PRESENTATION_FINAL.PDF (PDF, NA pp, 5194.302 KB, about PDF)