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Updated: Dec 1, 2025

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
Data engineering for tracking chemicals and releases at industrial end-of-life activities
Jose D Hernandez-Betancur1, Gerardo J Ruiz-Mercado2, John P Abraham2
1Oak Ridge Institute for Science and Education, hosted by Office of Research & Development, US Environmental Protection Agency, Cincinnati, OH 45268, USA; Department of Chemical Engineering, University of Salamanca, Plz. Caidos 1-5, Salamanca 37008, Spain.
Abstract:
Performing risk evaluation is necessary to determine whether a chemical substance presents an unreasonable risk of injury to human health or the environment across its life cycle stages. Data gathering, reconciliation, and management for supporting risk evaluation are time-consuming and challenging, especially for end-of-life (EoL) activities due to the need for proper reporting and traceability. A data engineering framework using publicly-available databases to track chemicals in waste streams generated by industrial activities and transferred to other facilities across different U.S. locations for waste management is implemented. The analysis tracks chemicals in waste streams generated at industrial processes and handling at off-site facilities and then estimates releases from EoL activities. The final product of this effort is a framework that identifies a set of chemical, activity, and industry sector categories as well as hazardous waste flows, emission factors, and uncertainty indicators to describe EoL activities. This framework helps to identify EoL exposure scenarios that would otherwise not be evaluated. As a case study, methylene chloride, one of the first ten chemicals to undergo risk evaluation under the amended U.S. Toxic Substances Control Act, was evaluated with results highlighting potential additional exposure scenarios.
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