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Markush enumeration to manage, mesh and manipulate substances of unknown or variable composition (ACS Fall meeting 5 of 12)
Citation:
Williams, A., Chris Grulke, A. McEachran, AND E. Schymanski. Markush enumeration to manage, mesh and manipulate substances of unknown or variable composition (ACS Fall meeting 5 of 12). Presented at ACS Fall Meeting, Washington, DC, August 20 - 24, 2017.
Impact/Purpose:
abstract for presentation at the ACS Fall meeting
Description:
The National Center for Computational Toxicology (NCCT) at the US Environmental Protection Agency has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences. This includes high-throughput in vitro screening data, legacy in vivo animal data, and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemistry Dashboard provides access to data associated with ~750,000 chemical substances with approximately 20,000 of these substances being Unknown or Variable Composition, Complex reaction products and Biological materials (UVCB substances). The dashboard is increasingly applied to supporting the needs of “non-targeted analysis” (NTA), the identification of chemical substances using analytical science, specifically mass spectrometry (MS). Even though complex mixtures are being analyzed, MS approaches identify chemical constituents in the mixture, with many of these being ambiguous in terms of substitution patterns. This talk will review our efforts to utilize generic and Markush representations and enumeration approaches to map structure candidates identified through NTA in the growing chemistry content within the Dashboard. We will also discuss how enumeration approaches can help in profiling UVCB chemicals for physicochemical parameter ranges and how this information can be of value in terms of hazard and risk assessment. - This abstract does not reflect U.S. EPA policy.