On June 15, 2026, the National Institutes of Health (NIH) announced that moving forward, NICEATM will continue its important work as a division of the newly created NIH Office of Research Innovation, Validation, and Application (ORIVA). Soon, NICEATM content that you see on this webpage will be transitioned to the NIH ORIVA webpage. In the meantime, you can learn more about the new office and how it is structured.

https://ntp.niehs.nih.gov/go/niceatm-ice

NICE: NIH Integrated Chemical Environment

Successful computational toxicology projects depend on high-quality data that are freely available and formatted for use in computational workflows. The NIH Integrated Chemical Environment (NICE) addresses the data needs frequently expressed by NICEATM stakeholders. Launched in March 2017, NICE provides curated data from NICEATM, its partners, and other resources, as well as tools to facilitate the safety assessment of chemicals. An article published in November 2022 in Frontiers in Toxicology (Daniel et al. 2022) provides the most recent detailed overview of NICE.

In May 2024, NICEATM presented a training session on NICE data and tools. View slides from the training.

Contact NICEATM to discuss opportunities for training tailored to your group's application of interest.

Integrated Testing Environment logo

NICE v. 4.2, launched in July 2025, updated cHTS data to the invitrodb 4.2 release and added these new features and resources:

Other recent NICE updates implemented these features:

  • ClassyFire taxonomies (Djoumbou Fenang et al. 2016) for over one million chemicals, including all chemicals with EPA DSSTox identifiers, available via a download file from the NICE Data Sets page.
  • Applicability domain information for OPERA predictions in the NICE graphical user interface and REST API.
  • Inclusion of Curve Surfer raw data in the REST API.
  • Additional information regarding data flags on Curve Surfer results cards.
  • Updated cHTS data annotations to OBO Foundry ontologies.
  • Updates to all NICE Help videos.
  • New PFAS Chemical Quick List, and updated RoC Classifications Chemical Quick List.

Several posters presented at the 2024 annual meeting of the American Society for Cellular and Computational Toxicology describe features included in recent or planned NICE releases:

  • Hill et al.: "Incorporating Ontologies into High-throughput Screening Assay Annotations to Facilitate Interpretation and Increase Data Use"
  • Unnikrishnan et al.: "Harmonizing Tox Data to Enhance Confidence and Utility"
  • Reisfeld et al.: "The Integrated Chemical Environment (ICE): Advancing Data Availability and Computational Tool Accessibility for the Development, Evaluation, and Application of New Approach Methods"
  • LaPratt et al.: "Structure-based Chemical Taxonomy to Focus Chemical Queries"
  • Borrel et al.: "Mapping ToxCast/Tox21 HTS Data to Key Characteristics of Carcinogens"

NICE Data and Curation

NICE 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. NICE also contains curated HTS data from the EPA ToxCast program and the Tox21 consortium and physicochemical property data about chemicals including solubility, melting point, and molecular weight.

Inclusion of data from OPERA OPERA (Mansouri et al. 2018) means that NICE tools can utilize predictions of physicochemical and ADME properties and toxicity endpoints for thousands of chemicals lacking experimental data. NICE REST APIs, implemented in version 3.7 (July 2022), allow users to access NICE data more easily via database searches outside of the NICE graphical user interface environment.

Curation by NICEATM of all data that go into NICE (described in Daniel et al. 2022) is paramount to ensuring that robust data are available to users. NICEATM staff critically curate, review, and harmonize all ICE data. Before inclusion in NICE, data are reviewed by one or more subject matter experts to ensure that they meet specific quality standards and are useful for evaluating chemical safety, and confirmed to be publicly available with no restrictions on use. NICEATM invites scientists to share data, including in vivo (human or animal), in vitro, in silico, and chemical properties data, that may be helpful in the development or evaluation of non-animal approaches. View detailed guidelines for sharing data with NICEATM. Data may be submitted by email to NICEATM or via an NTP online form.

Curation of HTS data for NICE first retrieves Tox21 and ToxCast data from EPA’s invitrodb, which houses all HTS data analyzed using the ToxCast Pipeline (tcpl) package. NICEATM then applies curation steps to minimize low-confidence hit calls, providing a processed version of the HTS data, referred to as cHTS, that is ready for any application. Factors considered in the curation include chemical purity, quality control data, concentration-response curve fits, and testing range. To facilitate targeted access of cHTS data by NICE tools, NICEATM also maps assay endpoints to mechanistic targets, facilitating interpretation of assay readouts based on biological processes, and to modes of action relevant to toxicity endpoints of regulatory concern.

NICE Tools

The NICE Search tool enables users to easily query and integrate data streams and explore the results interactively. Population-level exposure predictions across multiple pathways were added to NICE Search results in 2023.

Assays selected in one NICE tool can be used to query other NICE tools. Various NICE tools support uploads of custom data, results visualizations, and results filtering options. Outputs provide publication-quality graphics and downloadable data files.

NICE IVIVE and PBPK tools leverage EPA’s High-throughput Toxicokinetics (httk) package to provide users with an approachable, easy-to-use interface for running analyses. Users can leverage curated datasets in NICE or upload their own data. Furthermore, the IVIVE outputs can be visualized with in vivo or predicted exposure data overlays to provide additional context to results.

The NICE Chemical Quest tool conducts chemical similarity searches based on Saagar fingerprints (Sedykh et al. 2021) to help NICE users identify similar chemicals based on their own input chemicals. This tool allows users to draw novel structures or in put any chemical descriptor as input. The ICE Chemical Characterization tool allows the user to comprehensively evaluate a chemical or chemical list or compare two chemical lists, and review their chemicals' physicochemical properties, chemical product use information, and bioactivity across cHTS data backgrounds. The 2023 4.0.1 update replaced the "Consumer Use Explorer" with the more comprehensive "Curated Product Use Explorer" and added functional use categories to the Chemical Characterization output.

For more information about NICE, email [email protected] or visit the NICE About page.