ICE: Integrated Chemical Environment
Successful computational toxicology projects depend on high-quality data that are freely available and formatted for use in computational workflows. The Integrated Chemical Environment (ICE) addresses the data needs frequently expressed by NICEATM stakeholders. Launched in March 2017, ICE provides curated data from NICEATM, its partners, and other resources, as well as tools to facilitate the safety assessment of chemicals.
A new ICE tool, Chemical Quest, was released in June 2021 with ICE version 3.4. Chemical Quest uses fingerprints to predict structure similarity, allowing users to query the ICE database for chemicals similar to a chemical of interest. Chemical Quest includes a drawing tool that allows users to draw their own structures and query ICE for all chemicals that are similar to the drawn structure.
Other improvements launched in 2021 include:
- Support for inputs of multiple chemical identifiers: CASRNs, DTXSIDs, SMILES, or InChIKeys.
- Ability to send assays selected in one ICE tool to query other ICE tools.
- Curve Surfer tool, which allows users to view and interact with concentration-response curves from curated high-throughput screening data.
- PBPK tool, which uses models from the EPA httk package to generate predictions of tissue-specific chemical concentration profiles following a dosing event.
- Detailed visualizations of ICE Search results.
- Upload of user in vivo data to the ICE IVIVE tool.
- New visualizations of query results from the ICE Chemical Characterization tool, including bioactivity PCA plots and the Consumer Use Explorer, which allows users to view chemical use categories from the EPA Consumer Products Database (CPDat).
- New data for dermal irritation, cancer, developmental and reproductive toxicity, and skin sensitization endpoints.
- Updates to ICE curated high-throughput screening data and data from OPERA.
ICE includes data from animal and non-animal tests that measure toxic effects described in chemical safety regulations. These effects include acute oral toxicity, skin and eye irritation, skin sensitization, and endocrine activity. ICE also contains curated, high-throughput screening data from the Tox21 consortium and physicochemical property data about chemicals including solubility, melting point, and molecular weight. The ICE Search tool enables users to easily query and integrate data streams, and then to explore the results interactively.