High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are improving the means by which exposure analyses can be conducted by advancing the identification of emerging contaminants in environmental and biological matrices.  Confident identification in NTA requires cohesive workflows that combine high performance instrumental analysis with database searching, <i>in silico</i> predictions, and refined data processing.  It is recognized that chemical metadata significantly improves identification of candidate compounds in NTA as part of identification workflows with or without spectral matching.  The US EPA’s CompTox Chemistry Dashboard is a comprehensive chemistry resource and web application containing data for ~760,000 substances.  The goal of this research is to identify chemistry data available via the Chemistry Dashboard to improve the identification of unknowns in NTA.  Multiple data streams have been investigated to provide evidence to support ‘spectral agnostic’ identification.  Metadata such as chemical consumer product occurrence, chemical functional use, likelihood of occurrence in environmental media, PubMed literature refence counts, and PubChem data source counts were investigated individually and collectively as part of a scoring-based identification scheme.  Functionality to access these data and conduct searches of unknowns was developed, optimized, and surfaced via the CompTox Chemistry Dashboard, enabling a freely available software tool for structure identification and NTA.  <i>This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.</i>

Leveraging chemistry data to improve exposure analyses using the EPA’s CompTox Chemistry Dashboard

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.