Quantitative structure-toxicity relationships of organic chemicals against Pseudokirchneriella subcapitata

Abstract

Predicting the toxicity of organic toxicants to aquatic life through chemometric approach is challenging area. In this paper, a six-descriptor quantitative structure-activity/toxicity relationship (QSAR/QSTR) model was successfully developed for the toxicity pEC₁₀ of organic chemicals against Pseudokirchneriella subcapitata, by applying support vector machine (SVM) together with genetic algorithm. A sufficiently large data set consisting of 334 organic chemicals was randomly divided into a training set (167 compounds) and a test set (167 compounds) with a ratio of 1:1. The optimal SVM model possesses coefficient of determination R² of 0.76 and mean absolute error (MAE) of 0.60 for the training set and R² of 0.75 and MAE of 0.61 for the test set. Compared with other models reported in the literature, our SVM model for the toxicity pEC₁₀ shows significant statistical quality and satisfactory predictive ability, although it has fewer molecular descriptors and more samples in the test set. A QSTR model for pEC₅₀ of organic chemicals against Pseudokirchneriella subcapitata was also developed with the same subsets and molecular descriptors.

Keywords: Pseudokirchneriella subcapitata; quantitative structure–toxicity relationship; support vector machine; toxicity.