Acute toxicity of halogenated phenols: Combining DFT and QSAR studies

In order to investigate the relationship between ac tivities and structures, a 3D-QSAR study is applied to a set of 43 halogenated phenols compounds. This study was condu cted using the principal component analysis (PCA) m ethod, the multiple linear regression method (MLR), the no n-linear regression (RNLM) and the artificial neura l network (ANN). We accordingly propose a quantitative model, and we interpret the activity of the compounds rel ying on the multivariate statistical analysis. Density function al theory (DFT) and ab-initio molecular orbital cal culations have been carried out in order to get insights into the structure, chemical reactivity and property informa tion for the series of study compounds. This study shows that th e MRA and MNLR have served also to predict activiti es, but when compared with the results given by the ANN, we realized that the predictions fulfilled by this latter were more effective. The obtained results suggested that the proposed combination of several calculated paramete rs could be useful to predict the biological activity of haloge nated phenols over Tetrahymenapyriformis.