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A public database supporting evidence-based metabolomics
Sayre, R., J. Wambaugh, A. Williams, AND Chris Grulke. A public database supporting evidence-based metabolomics. Presented at 2018 Non-Targeted Analysis Collaborative Research Trial (ENTACT) Workshop, Durham, NC, August 13 - 15, 2018. https://doi.org/10.23645/epacomptox.7056233
To support identification of likely sources of chemicals found in biological media through non-targeted/suspect screening analysis, our project added substance relationships between chemicals and their metabolites/transformation products to the CompTox Chemistry Dashboard. We have curated a set of over 10,000 observations of parent/metabolite chemical pairs and contextual metadata from databases and literature.
U.S. EPA’s Rapid Exposure and Dosimetry (RED) project provides tools to rapidly generate quantitative human exposure and internal dose estimates. To support identification of likely sources of chemicals found in biological media through non-targeted/suspect screening analysis (SSA/NTA), our project added substance relationships between chemicals and their metabolites/transformation products to the CompTox Chemistry Dashboard. We propose five categories of substances found in biomonitoring samples: 1) endogenous human metabolome, 2a) exogenous nutrients, 2b) markers of exposure to exogenous nutrients, 3a) xenobiotics, and 3b) markers of exposure to xenobiotics. Some compounds can appear in more than one category, i.e. formaldehyde is formed in amino acid production (1), can be observed internally after occupational exposures (3a), and is also formed in the body when breaking down methanol (3b). Our effort is unique in that we include only in vivo empirically-validated relationships for a given species, not products formed in vitro or predicted compounds based on pathways. Restriction to observed transformations also allows development of exposure estimates based on dose levels demonstrated to yield a detectable amount of product. We have curated a set of over 10,000 observations of 3a/3b chemical pairs and contextual metadata from databases and literature. Databases were filtered to only include empirical pairs; literature mappings were identified with natural language processing and manually verified. Substance relationship mappings for curated substances are visible in the CompTox Chemistry Dashboard as a publicly available resource for top-down exposomics. More thorough knowledge of exposome products and relationships can identify candidates substances and their pathways for additional research. This abstract does not necessarily reflect U.S. EPA policy.
RRSAYRE_ENTACT_POSTER_FINAL.PDF (PDF,NA pp, 810.735 KB, about PDF)
Record Details:Record Type: DOCUMENT (PRESENTATION/POSTER)
Organization:U.S. ENVIRONMENTAL PROTECTION AGENCY
OFFICE OF RESEARCH AND DEVELOPMENT
NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY