For over 13 years, the US EPA’s National Center for Computational Toxicology (NCCT) has been collecting and organizing data relevant to evaluating the risk associated with chemical substances. These efforts have resulted in the development of databases covering publicly available hazard, toxicokinetic, physicochemical, environmental fate, and exposure data, as well as all results associated with EPA’s ToxCast screening program. Concurrently, great strides have been made in establishing chemical-data curation workflows and anchoring NCCT databases to the DSSTox chemical-structure database. The CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is the vehicle by which the DSSTox database and its associated chemical substance-data linkages are made publicly accessible, along with external linkages and tools for visualizing and aggregating data, text-mining, performing automated read-across, and supporting the non-targeted analysis community. Less visible to the public are the databases and software tools developed in-house for managing our ToxCast chemical inventory. NCCT’s ChemTrack database stores sample-level details associated with ToxCast assay results, such as supplier, solution concentration, plating history, and analytical QC results, and each registered sample in ChemTrack is mapped to a generic DSSTox substance ID (DTXSID) after curation review. These database, software, and chemical assets were leveraged for the ENTACT study, drawing from the structurally diverse content of the ToxCast library, whose chemicals were chosen to span toxicological and environmental exposure concerns. Here, we will cover elements of the design and construction of the ENTACT mixtures, their tracking in NCCT’s ChemTrack database, the mapping of samples to DSSTox identifiers, and our level of confidence in the quality of the samples used for mixture creation through the collection and aggregation of all our available sample analytical QC data. Linkage to DSSTox substance identifiers, in turn, provides ENTACT participants with access to the wealth of data and support tools available in the Dashboard.

What are the true positives? Mixture construction, sample tracking, and chemical-data linkages in support of the ENTACT project

2019 Spring National Meeting

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