Comparison of Structure-Activity Relationships Derived from Two Methods for Estimating Octanol-Water Partition Coefficients

Abstract

This study examines several established linear relationships between 96-hour acute toxicity to fish (as log LC₅₀) and octanol-water partition coefficient (as log K_ow) with regard to the effect of using a different method of calculating log K_ow. For all seven classes of compounds examined here, the linear equation parameters, viz., slope, intercept, r², and standard error of the estimated log LC₅₀, were about the same for the two methods. As expected, the accuracies of predictions for individual compounds were often different for the two methods, but seldom remarkably so.