Science Inventory

Real-time prediction of Physicochemical and Toxicological Endpoints Using the Web-based CompTox Chemistry Dashboard (ACS Fall meeting) 10 of 12

Citation:

Williams, A., T. Martin, V. Tkachenko, Chris Grulke, AND K. Mansouri. Real-time prediction of Physicochemical and Toxicological Endpoints Using the Web-based CompTox Chemistry Dashboard (ACS Fall meeting) 10 of 12. Presented at ACS Fall Meeting, Washington, DC, August 20 - 24, 2017.

Impact/Purpose:

Presentation at the ACS Fall meeting

Description:

The EPA CompTox Chemistry Dashboard developed by the National Center for Computational Toxicology (NCCT) provides access to data for ~750,000 chemical substances. The data include experimental and predicted data for physicochemical, environmental fate and transport and toxicological endpoints. Predicted data have been harvested from open data sources as well as generated using available online web services (for example EPI Suite), our EPA-NCCT OPERA models and using the EPA Toxicity Estimation Software Tool (T.E.S.T). Both OPERA and T.E.S.T utilize QSAR (Quantitative Structure Activity Relationship) models based on 2D molecular descriptors. While this offers access to a rich aggregation of data these are limited to pre-predicted data and limited to the chemicals included on the dashboard. This presentation will provide an overview of our efforts to provide real-time prediction (for single chemicals or chemical sets), using publicly available web services and our own open prediction models from the EPA. These models provide the community access to predictions for physicochemical, fate and transport and toxicological endpoints that can be used for the purpose of hazard, risk and exposure assessment and to support read -across applications. This abstract does not reflect U.S. EPA policy.

URLs/Downloads:

WILLIAMS_ACS_FALL_ABSTRACT_10.PDF   (PDF,NA pp, 41.732 KB,  about PDF)

REAL-TIME PREDICTION OF PHYSICOCHEMICAL AND TOXICOLOGICAL ENDPOINTS_V3.PDF   (PDF,NA pp, 1760.346 KB,  about PDF)

Record Details:

Record Type: DOCUMENT (PRESENTATION/SLIDE)
Product Published Date: 08/24/2017
Record Last Revised: 03/20/2018
OMB Category: Other
Record ID: 340100

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY