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The US-EPA Chemical Transformations Database: A novel web application for storage, presentation, and comparative analysis of chemical transformations
Citation:
Edelman-Munoz, A., C. Stevens, L. Shields, I. Thillainadarajah, B. Meyer, E. Weber, R. Kolanczyk, AND A. Williams. The US-EPA Chemical Transformations Database: A novel web application for storage, presentation, and comparative analysis of chemical transformations. ACS, San Francisco, CA, August 13 - 17, 2023. https://doi.org/10.23645/epacomptox.23957946
Impact/Purpose:
N/A
Description:
Exposure and risk assessments generally focus on chemicals in their manufactured form, but most organic chemicals transform when they react with water, sunlight, heat and other environmental conditions or are metabolized. These transformation products can have very different physiochemical properties and toxicity from their parent chemicals. The EPA Chemical Transformation Simulator (CTS) web-based application (https://qed.epa.gov/cts/) can be used to predict the transformation of chemicals. The CTS uses a comprehensive database of reaction mechanisms to generate transformation products. To date, the underlying database has not been available. The US-EPA Chemical Transformations Database is a web-based application integrating the reaction libraries underpinning the Simulator with transformation data from other sources including the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), publicly available data from the European Food Safety Authority, and subsets of data associated with the MetaPath database software. The Chemical Transformations Database application provides a flexible query interface and visualizations for interrogating a growing database of parent-product relationships. Transformations are searchable by chemical identifiers of parents and products (including DTXSID, InChI Key, CASRN, chemical name, and common synonyms). Reported data include reaction kinetics, experimental conditions and systems, and source information. Tools for editing, expanding, and exporting stored data and for visualizing and comparing reaction pathways are included. The views expressed in this abstract do not necessarily reflect U.S. Environmental Protection Agency opinions or policy.
URLs/Downloads:
DOI: The US-EPA Chemical Transformations Database: A novel web application for storage, presentation, and comparative analysis of chemical transformations
FINAL PRESENTATION.PDF (PDF, NA pp, 2302.244 KB, about PDF)