ICE: Integrated Chemical Environment
Successful computational toxicology projects depend on high-quality data that is 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 high-quality, curated data from NICEATM, its partners, and other resources, as well as tools to facilitate the safety assessment of chemicals.
The current version of 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 Integrator tool enables users to easily query and integrate data streams, and then to explore the results interactively in table and graphic views.
A major update to ICE was launched in September 2018. This and other recent updates have:
- Expanded physicochemical property predictions to include over 720,000 chemicals using an updated set of predictive models (Mansouri et al. 2018)
- Updated the curated high throughput screening data coming 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 (Casey et al. 2018), construction of machine-learning models to predict chemical hazard, and chemical list characterization using physicochemical properties to relate chemicals