Quantitative structure-activity relationship between the toxicity of amine surfactant and its molecular structure

Abstract

With the extensive applications and ongoing world demand, more and more amine surfactants are discharged into natural environment. However, the database about toxicity of amine surfactants is incomplete, which is not beneficial to environmental protection process. In this paper, the toxicity of 20 amine surfactants on Daphnia magna were tested to extend the toxicity data of amine surfactants. Besides, 35 molecular structure descriptors including quantum parameters, physicochemical parameters and topological indices were chosen and calculated as independent variables to develop the quantitative structure-activity relationship (QSAR) model between the toxicity of amine surfactants and their molecular structure by genetic function approximation (GFA) algorithm. According to statistical analysis, a robust model was built with the determination coefficient of (R2) was 0.962 and coefficient determinations of cross-validation (Rcv2) was 0.794. Meanwhile, external validation was implemented to evaluate the QSAR model. The result of coefficient determinations of cross-validation (Rext2) for external validation was calculated as 0.942, illustrating the model has great goodness-of-fit and good prediction ability.