Computational Toxicology Projects

Computational toxicology uses mathematics, informatics, and computer models to better understand toxicity mechanisms and predict toxic effects.

In May 2024, NICEATM presented a training session on tools and data resources available in the Integrated Chemical Environment. View slides from the training.


Adverse Outcome Pathways (AOPs)

AOPs outline the mechanisms of substance toxicity by creating models based on historical data. Learn more about NICEATM contributions to developing adverse outcome pathways. Go

Computational Models of Chemical Activity

NICEATM scientists are developing models that predict toxicity without the need for animal testing. Read more about these math-based models. Go

ICE: Integrated Chemical Environment

ICE provides data and tools to help with development and evaluation of new testing approaches. Explore and query current ICE data. Go

In Vitro to In Vivo Extrapolation (IVIVE)

NICEATM's computational toxicologists are developing methods for conducting IVIVE analyses. Learn more about this extrapolation process. Go

Integrated Approaches to Testing & Assessment (IATAs)

IATAs enable all available information about a substance to inform a decision about the risk it may pose. Learn more about IATAs. Go


The Open (Quantitative) Structure-activity/property Relationship App (OPERA) provides predictions on physicochemical properties, environmental fate, and toxicity endpoints. Learn more about OPERA. Go