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Prediction and Design Tools

Designing next generation chemicals and materials will require next generation prediction and design tools. Analytical understanding and computational models continue to be more powerful allowing increased insights to go beyond simply predicting potential adverse impacts towards informing design. This is critical because predicting that something may be harmful without a mechanistic basis for that model outcome does not provide sufficient and necessary guidance to a chemist on how to redesign the molecule to preserve function while minimizing or eliminating the hazards.

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