Toxicity in-vivo of nitro-aromatic compounds: DFT and QSAR results

Quantitative Structure‐Activity Relationship (QSAR) model is presented for the estimation of the toxic ity of 28 nitroaromatic compounds including some well-known explos ives. This work was conducted using the principal component analysis (PCA) method, the multiple linea r regression method (MLR), the multiple non-linear regressions (MNLR) and the artificial neural networ k (ANN). The predicted results of various nitro-aro matic compounds afford reliable prediction of LD 50 with respect to experimental data. Density functio nal theory (DFT) calculations have been carried out in order to get insights into the structure, chemical reactivity an d property information for the series of study compounds. This study shows that the MLR and ANN have served also to predict activities, but when compared with the results give n by the RNLM, we realized that the predictions ful filled by this latter were more effective.