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A cheminformatics workflow for higher-throughput modeling of chemical exposures from biosolids (SOT 2024)
Citation:
Kruse, P. AND C. Ring. A cheminformatics workflow for higher-throughput modeling of chemical exposures from biosolids (SOT 2024). SOT, Salt Lake City, UT, March 10 - 14, 2024. https://doi.org/10.23645/epacomptox.25400200
Impact/Purpose:
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Description:
Background and Purpose Biosolids are treated sewage sludge produced as a byproduct of the wastewater treatment process, often applied to land or disposed of in landfills. Under the Clean Water Act, the US EPA Office of Water (OW) has the responsibility to protect human health and the environment from adverse effects of pollutants that may be present in biosolids. EPA has identified over 700 chemicals found in biosolids in previous National Sewage Sludge Surveys (NSSS) and Biennial Reviews (BR). To prioritize these chemicals for further risk screening and assessment, OW has developed the Biosolids Screening Tool (BST), a software tool implementing a model for potential human and ecological exposures to biosolids chemicals. The BST requires many chemical-specific input parameters, including physico-chemical and fate and transport properties, which would ordinarily need to be collected and entered manually for one chemical at a time — a time-consuming and potentially error-prone process. Methods To overcome this bottle-neck, we have developed an automated workflow that efficiently parameterizes the BST for hundreds of NSSS and BR chemicals by integrating chemical information from publicly available cheminformatics databases and tools: the EPA CompTox Chemicals Dashboard (CCD); the OPEn (quantitative) structure-activity/property Relationship App (OPERA); the ClassyFire chemical-classification tool; and the httk R package. We have developed an R package to access information from the CCD and incorporated some of the associated functions into the R-workflow for the BST. The R-based BST workflow interfaces with the existing Microsoft Access implementation of the BST via Microsoft Excel input/output. Results Using the newly-developed workflow, we parameterized and evaluated the BST for hundreds of NSSS and BR chemicals in about 30 hours. Specifically, using the workflow we processed over 700 input chemicals in 15 minutes and produced complete data to run BST simulations for roughly 340 chemicals. Then we ran 12 different combinations of scenarios based on climate type, biosolids application, and biosolids concentration for the 340 chemicals using the BST. The workflow is transparent, reproducible, and can be applied to additional chemicals to predict exposures rapidly as new measured or predicted biosolids concentration data become available. Conclusions This workflow demonstrates the power of cheminformatics to facilitate rapid chemical prioritization to protect human health and the environment. Moreover, the tools incorporated in the workflow can be modified to process chemical data for other models, allowing for adaptation to serve the different data needs additional models may present. The views expressed in this presentation are those of the authors and do not necessarily reflect the views or policies of the U.S. EPA.
URLs/Downloads:
DOI: A cheminformatics workflow for higher-throughput modeling of chemical exposures from biosolids (SOT 2024)
POSTER.PDF (PDF, NA pp, 801.489 KB, about PDF)