QSAR analysis of the toxicity of phenols and thiophenols using MLR and ANN

This study gives a quantitative structure–activity relationship (QSAR) analysis of toxicity of phenols and thiophenols to Photobacterium phosphoreum, which is an important indicator for water quality. The chemical structures of 51 phenols and thiophenols have been characterized by electronic and physic-chemical descriptors. The present study was performed using principal components analysis (PCA), multiple regression analysis (MLR) and artificial neural network (ANN). The quantitative model was accordingly proposed and the toxicity of the compounds was interpreted based on the multivariate statistical analysis.