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Applications of the US EPA’s CompTox chemicals dashboard to support structure identification and chemical forensics using mass spectrometry (ACS Spring 2019)
Citation:
Williams, A., A. McEachran, E. Ulrich, J. Sobus, AND E. Schymanski. Applications of the US EPA’s CompTox chemicals dashboard to support structure identification and chemical forensics using mass spectrometry (ACS Spring 2019). Presented at American Chemical Society Spring meeting, Orlando, FL, March 31 - April 04, 2019.
Impact/Purpose:
This presentation will provide an overview of the CompTox Chemicals Dashboard and demonstrate its utility for supporting structure identification and NTA in chemical forensics. Abstract to be presented at the Spring 2019 American Chemical Society meeting.
Description:
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of environmental chemical contaminants. At the US Environmental Protection Agency, our research using HRMS for non-targeted and suspect screening analyses utilizes databases and cheminformatics approaches that are applicable to chemical forensics. The CompTox Chemicals Dashboard is a freely accessible web-based application containing data for ~770,000 chemical substances. Basic functionality for searching through the data is provided through identifier searches, such as systematic name, trade names and CAS Registry Numbers. However, advanced search capabilities supporting mass spectrometry include mass and formula-based searches and a specific type of data mapping in the underpinning database, using “MS-Ready” structures (i.e. desalted, destereoed and mixture separated components). This 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. This presentation will provide an overview of the CompTox Chemicals Dashboard and demonstrate its utility for supporting structure identification and NTA in chemical forensics. We will specifically provide an update of our efforts to facilitate searching experimental mass spectral data against predicted fragmentation spectra, the delivery of retention time index values for the use in unknown candidate ranking and searching based on combined substructure-mass searches. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.