Prediction of Toxicity of Alkylphenols to Growth of Tetrahymena pyriformis. An Electronic-Structure Informatics Study

Abstract

In this study, the DFT method was employed to calculate 33 alkylphenol molecules with toxicity to Tetrahymena pyriformis. We evaluated their 29 descriptors derived from physicochemical considerations. The statistical analysis was performed in order to derive a regression model for prediction on the basis of the calculated electronic descriptors. Good prediction was achieved by using the random forest method. By defining a partial set of descriptors, it was found that the molecular size parameters should be important in describing the toxicity of alkylphenols.