Combinatorial QSAR Modeling of Rat Acute Toxicity by Oral Exposu...

Courtesy Recent Science Inventory records from the EPA  Fri, 11/27/2009 - 14:45

Quantitative Structure-Activity Relationship (QSAR) toxicity models have become popular tools for identifying potential toxic compounds and prioritizing candidates for animal toxicity tests.

However, few QSAR studies have successfully modeled large, diverse mammalian toxicity endpoints (e.g. acute toxicity in vivo).

We have applied a combinatorial QSAR approach in the development of robust and predictive models of chemical acute toxicity of rat by oral exposure.

To this end, we have compiled a comprehensive dataset of 7,385 compounds with their median lethal dose...

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