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QSAR modeling of aquatic toxicity of benzene derivatives

Acuatic toxicities of benzene derivatives in the fathead minnows were modeled. Experimental data are taken from the literature. The set of benzene derivatives consists of 69 molecules. Their descriptors were computed using standard computer program DRAGON. The models are obtained by our procedure CROMsel. We considered models with one, two, three and four descriptors. The obtained models are much simpler and more accurate then thosepreviously reported.

QSAR modeling; aquatic toxicity; benzene derivatives; molecular descriptors

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