Joint Toxicity Evaluation and QSAR Modeling of Aromatic Amines and Phenols to Bacteria

摘要

Acute toxicity of aromatic amines and phenols and their mixtures to bacteria in natural waters was determined and the median inhibition concentration IC₅₀ values for single compounds and IC_50mix values for binary and multiple mixtures were obtained. Based on the quantitative structure–activity relationship model for single chemical toxicity, a two-descriptor model accounting for n-octanol/water partition coefficient (log P _mix) and the energy of the lowest unoccupied molecular orbital (E _LUMOmix) was developed for the toxicity of a mixture: (n = 32, R 2 = 0.834). This model can be used successfully to predict the toxicity of a mixture, whether binary mixtures or multiple mixtures of three or four chemicals are used as predictors. Keywords Joint toxicity - QSARs - Aromatic amines - Bacteria