3D-QSTR study of the aquatic toxicity of phenol derivatives to Chlorella Vulgaris

Abstract

This study aims to develop quantitative structure-toxicity models to predict the toxicity of phenol derivatives. For that purpose, thetoxicity data of a total of 43substituted phenols to Chlorella Vulgaris (C. Vulgaris), were used to build and validate the three dimensional quantitative structure–toxicity relationships (3D-QSTR) models. The 3D-QSTR models were constructed using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The created models displayed goodpredictivity, which can be used to predict the toxicity of other phenol derivatives on C. Vulgaris; the statistical results indicate that the predicted values are in good agreement with the experimental results for CoMFAand CoMSIAmodels; (r2 = 0.760; Q2 = 0.559;r2 test= 0.761)and (r2 = 0.778; Q2 = 0.680; r2 test= 0.534), respectively.