Updates to the NICEATM Integrated Chemical Environment (ICE) resource were launched in September and November. ICE is available at https://ice.ntp.niehs.nih.gov/.
Successful computational toxicology projects depend on freely available, high-quality data that are formatted for use in computational workflows. ICE provides data from NICEATM and its partners, as well as other resources and tools, in an environment designed to support chemical safety assessment and new method development.
Recent ICE updates have:
- Expanded physicochemical property predictions to include over 720,000 chemicals using an updated set of predictive models (described in Mansouri et al. 2018, https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0263-1)
- Updated the curated high-throughput screening data from the Tox21 initiative to include increased curation and the most up-to-date data release
- Added new workflows to enable:
- In vitro to in vivo extrapolation (method described in Casey et al. 2018, https://ehp.niehs.nih.gov/doi/10.1289/ehp1655)
- Construction of machine-learning models to predict chemical hazard
- Characterization of chemical lists using physicochemical properties to relate chemicals
Future updates will allow users to get physicochemical property predictions on their own data sets, add chemical use descriptions to chemical characterizations, and provide a three-compartment generalized physiologically based pharmacokinetic model for in vitro to in vivo extrapolation.