As part of the regulatory process to register pesticides, metabolism/residue degradation data in plants, rats, livestock and/or drinking water is used to determine the metabolites/degradates that should be considered for tolerance enforcement and dietary risk assessment.  Toxicologists, residue chemists, and environmental fate scientists work together on this process, often representing regulatory agencies from different countries.  MetaPath is a computational tool and metabolism pathway database developed by the U.S. Environmental Protection Agency (EPA) and the Laboratory of Mathematical Chemistry at Bourgas University.  It combines information retrieval tools with chemical structure evaluation to facilitate the search of metabolism data for specific pesticide classes, aids in the search of similar metabolites/degradates across different species and pesticides, and compares metabolic pathways between different species.  In addition, it is envisioned as a common platform for global reviews of metabolism data.  Currently, 236 active ingredients and 463 metabolism pathways of rat and livestock have been included in the database.  The information has been entered through the supporting data entry software, the Metabolism Study Summary Composers.  These composers produce an eXtensible Markup Language (.xml) file which is imported into the database and also produce summary documents according to agency-specific reporting requirements.  The EPA Residues of Concern Knowledge-based Subcommittee uses MetaPath when evaluating new pesticide active ingredients submitted for registration.  A case study will be presented in which comparison of metabolism pathways can reveal matrix/chemical specific similarities and differences in metabolism.   Chemical structure hazards can be screened through the use of complementary QSAR tools.

MetaPath: A metabolism database to support the pesticide risk assessment process

248th National Meeting (2014)

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