Theoretical descriptors for the correlation of aquatic toxicity of environmental pollutants by quantitative structure-toxicity relationships

Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicitics for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class I 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.