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Computational Toxicology Projects

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


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