Abstract:A support vector classification wrapper feature elimination approach was used to find the most relevant pairs of molecular features that adequately and accurately can predict acute aquatic toxicity. These pairs were then used to derive chemical thresholds or boundaries between chemical properties for toxic and nontoxic organic chemicals that can be used as a "rule of thumb" to design less toxic chemicals. The most relevant pairs were determined to be: Lowest Unoccupied Molecular Orbital (LUMO) and Aqueous Solu… Show more
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