Computational Toxicology Projects

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

In October 2023, NICEATM presented a continuing education course, "Open-access Data and Computational Tools to Investigate Chemical Bioactivity", at the annual meeting of the American Society for Cellular and Computational Toxicology. Presentations discussed data and tools available in the Integrated Chemical Environment, as well as the NICEATM tools ChemMaps and DASS App.

Descriptions

Composite image of illustrated lab on chip

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

Composite image of chemical formulas and mathematical equations

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

Composite image representing different facets of alternative modeling

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

Principal Component Analysis plot with pipet tips

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

OPERA

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