The acute toxicity of nitrobenzenes to Tetrahymena pyriformis: Combining DFT and QSAR studies

A quantitative structure-property relationship study was performed to correlate descriptors representing molecularStructures to the acute toxicity of carbocyclic nitroaromatic compounds to the Tetrahymena Pyriformis, a set of fourty-fiveNitroaromatics derivatives was subjected to the two dimensional quantitative structure activity relationships studies. This work was conducted using the principal component analysis (PCA) method, the multiple linear regression method (MLR), the multiple non-linear regressions (MNLR) and the artificial neural network (ANN). The predicted results of various study compounds afford reliable prediction of -logIGC(50) with respect to experimental data. Density functional theory (DFT) calculations have been carried out in order to get insights into the structure, chemical reactivity and property information for the series of study compounds. This study shows that the PCA and ANN have served also to predict activities, but when they compared to the results given by the MLR(R=0.954) and MNLR(R=0.959), we realized that the predictions fulfilled by these latter were more effective as indicated by the value of cross-validated squared correlation coefficient(R-CV (MLR) = 0.924, R-CV (MNLR)= 0,897) and external validation test(R-test(MLR) = 0.966, R-test(MNLR)= 0,967). Thus, this validated model brings important structural insight to aid the design of toxical compunds to Tetrahymena Pyriformis.