OpenTox Summer School 2023

Application of Integrated Chemical Environment tools in Predictive Toxicology

The National Toxicology Program’s Integrated Chemical Environment (ICE) provides easy access to data and tools to explore and contextualize chemical bioactivity. The interactive computational tools in ICE allow users to characterize, analyze, and identify potential hazards for their chemicals of interest. ICE Search lets users select and merge data sets for lists of chemicals and mixtures, yielding summary-level information, curated reference data, and assay results mapped to mechanistic targets and modes of action. The ICE Chemical Quest tool leverages existing data to help characterize data-poor query chemicals. The ICE Chemical Characterization tool provides consumer use information and physicochemical and pharmacokinetic properties for chemicals of interest, and allows users to compare properties of two sets of chemicals. With the ICE Curve Surfer tool, users can explore concentration-response relationships for curated high-throughput screening assays. The ICE Physiologically Based Pharmacokinetics (PBPK) tool predicts tissue-level concentrations resulting from in vivo doses, while the ICE In Vitro–In Vivo Extrapolation (IVIVE) tool translates in vitro activity concentrations to equivalent in vivo dose estimates. This presentation will highlight how to leverage the curation and annotation available for data in ICE as well as how ICE tools can support various chemical evaluation use cases.