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What chemicals constitute the Exposome? Accessing Data via the US EPA’s CompTox Chemicals Dashboard
Citation:
Williams, A., C. Lowe, Chris Grulke, AND J. Sobus. What chemicals constitute the Exposome? Accessing Data via the US EPA’s CompTox Chemicals Dashboard. International Society of Exposure Science (ISES) Virtual Symposium, RTP, NC, September 21 - 22, 2020. https://doi.org/10.23645/epacomptox.13198376
Impact/Purpose:
Presentation given to the International Society of Exposure Science (ISES) 2020 Virtual Symposium September 2020. The CompTox Chemicals Dashboard is an open chemistry resource and web-based application containing data for ~900,000 substances and it represents a critical effort to aggregate and curate chemical data to deliver access to phychem properties, environmental fate and transport data, in vitro and in vivo toxicity data, as well as related consumer product data. This product will deliver access to the suite of prediction models, data and curated chemical lists delivered out of other CSS areas and supports other areas of research including but not limited to non-targeted analysis, analytical QC and regulatory support of curated chemical lists. These efforts support program and regional offices as well as the greater scientific community.
Description:
The CompTox Chemicals Dashboard is an open chemistry resource and web-based application containing data for ~900,000 substances. While it pales in comparison to other online resources containing many tens of millions of chemical substances it represents two decades of effort to aggregate and curate chemical data to deliver access to physicochemical properties and environmental fate and transport data, in vitro and in vivo toxicity data and consumer product data for over 500,000 products. Associated with the chemical substance collections are specific lists based on chemical classes (e.g. polychlorinated biphenyls (PCBs)), usage categories (e.g. flame retardants, pesticides), specific environmental classes of interest (e.g. disinfectant by-products) and regulatory lists (e.g. TSCA, Toxics release inventory data). The underlying database expands daily as a result of the efforts of curators who continue to harvest data from peer-reviewed publications, regulatory documents and relevant online databases. The cheminformatics architecture allows for mapping between parent chemicals and related substances including metabolites and environmental degradants. The dashboard has become a valuable resource in the identification of chemical substances in the environment. High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. Our research using HRMS for non-targeted and suspect screening analyses utilizes Advanced Search capabilities including mass and formula-based searches. A specific type of data mapping in the underpinning database, using “MS-Ready” structures, has proven to be a valuable approach for structure identification that links structures that can be identified via HRMS with related substances in the form of salts, and other multi-component mixtures that are available in commerce. These MS-Ready structures have been used as an input set for computational MS-fragmentation to provide a database against which to search experimental data for spectral matching. This presentation will provide an overview of how CompTox Chemicals Dashboard, the underlying data, and how it supports structure identification and non-targeted analysis in chemical forensics. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: What chemicals constitute the Exposome? Accessing Data via the US EPA’s CompTox Chemicals Dashboard
ISES20_WILLIAMS_WHATSINTHEEXPOSOME_0904_2020.PDF (PDF, NA pp, 5523.844 KB, about PDF)