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CompTox Chemicals Dashboard: Data and Tools to Support Chemical and Environmental Risk Assessment and the ENTACT project
Citation:
Williams, A., C. Grulke, A. McEachran, E. Schymanski, J. Sobus, E. Ulrich, A. Richard, J. Dunne, AND J. Edwards. CompTox Chemicals Dashboard: Data and Tools to Support Chemical and Environmental Risk Assessment and the ENTACT project . Presented at American Chemical Society Spring meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8101661
Impact/Purpose:
This presentation will provide an overview of the available data types and functionality of the dashboard prior to examining how it is developing to support mass spectrometry based analyses within the agency and for the community in general. This will include a review of our research efforts to enhance the dashboard using in silico MS/MS fragmentation prediction for spectral matching. Presentation at the Spring 2019 American Chemical Society meeting.
Description:
Information and data on chemicals is used by scientists to evaluate potential health and ecological risks due to environmental exposures. EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov) helps evaluate the safety of chemicals by providing public access to a variety of information on over 875,000 chemicals currently in use. Within the Dashboard, users can access chemical structures, chemistry information, toxicity data, hazard data, exposure information, and additional links to relevant websites and applications. These data are compiled from sources including EPA’s computational toxicology research databases, from public domain databases and with collaborators across the world. Chemical lists have been added that provide access to various classes of chemicals and project-based datasets are under constant development. Specific functionality has been delivered within the Dashboard to support mass spectrometry including “MS-ready forms” of chemical substances that would be detectable by mass spectrometry. Workflows have been developed to assist in candidate identification and have now been proven with multiple published studies. An integration path between the dashboard and MetFrag has also been established to provide users the significant benefits resulting from the marriage between the two applications. The datasets underpinning the dashboard are freely available (https://comptox.epa.gov/dashboard/downloads) for integration into third party databases. This presentation will provide an overview of the available data types and functionality of the dashboard prior to examining how it is developing to support mass spectrometry based analyses within the agency and for the community in general. This will include a review of our research efforts to enhance the dashboard using in silico MS/MS fragmentation prediction for spectral matching. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: CompTox Chemicals Dashboard: Data and Tools to Support Chemical and Environmental Risk Assessment and the ENTACT project
WILLIAMS_ACS_COMPTOX CHEMICALS DASHBOARD TO SUPPORT ENTACT PROJECT_FINAL.PDF (PDF, NA pp, 3319.837 KB, about PDF)