Science Inventory

Environmental Chemistry Compound Identification Using High Resolution Mass Spectrometry Data Integrated to the EPA Chemistry Dashboard (EAS)

Citation:

Williams, A., A. McEachran, J. Sobus, S. Newton, E. Ulrich, Chris Grulke, K. Mansouri, J. Smith, AND J. Edwards. Environmental Chemistry Compound Identification Using High Resolution Mass Spectrometry Data Integrated to the EPA Chemistry Dashboard (EAS). Presented at EAS, Somerset, NJ, November 14 - 16, 2016. https://doi.org/10.23645/epacomptox.5056390

Impact/Purpose:

presentation at the Eastern Analytical Symposium.

Description:

There is a growing need for rapid chemical screening and prioritization to inform regulatory decision-making on thousands of chemicals in the environment. We have previously used high-resolution mass spectrometry to examine household vacuum dust samples using liquid chromatography time-of-flight mass spectrometry (LC-TOF/MS). Using a combination of exact mass, isotope distribution, and isotope spacing, molecular features were matched with a list of chemical formulas from the EPA’s Distributed Structure-Searchable Toxicity (DSSTox) database. This has further developed our understanding of how openly available chemical databases, together with the appropriate searches, could be used for the purpose of compound identification. We report here on the utility of the EPA’s iCSS Chemistry Dashboard for the purpose of compound identification using searches against a database of over 720,000 chemicals. We also examine the benefits of QSAR prediction for the purpose of retention time prediction to allow for alignment of both chromatographic and mass spectral properties. This abstract does not reflect U.S. EPA policy

URLs/Downloads:

https://doi.org/10.23645/epacomptox.5056390   Exit

WILLIAMS EAS CHEMISTRY DASHBOARD_PRESENTATION _1106_2016_ACTUAL FINAL.PDF   (PDF,NA pp, 2748.312 KB,  about PDF)

Record Details:

Record Type: DOCUMENT (PRESENTATION/SLIDE)
Product Published Date: 11/14/2016
Record Last Revised: 11/17/2016
OMB Category: Other
Record ID: 331590

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY