Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships
نویسندگان
چکیده
Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R(2) = 0.96, and a five-parameter correlation was found for class 2 toxins with R(2) = 0.92. A five-parameter correlation for class 3 toxins had R(2) = 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins.
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ورودعنوان ژورنال:
- Journal of chemical information and computer sciences
دوره 41 5 شماره
صفحات -
تاریخ انتشار 2001