ETUDE QSAR DE LA TOXICITE D’UNE SERIE DE COMPOSES PHENOLIQUES VIS-A-VIS DES ALGUES MARINES.

Abstract

Recently, there has been increasing attention to algae due to their pharmaceutical, food and economic industrial interests. In this study the toxicity of 30 phenolic compounds to two marine algae is studied using two quantum methods DFT/B3LYP-6-31G* and AM1, for the calculation of the descriptors, the obtained QSAR models are developed with the PLS method. The stability, predictive power of the best obtained QSAR models have been achieved through internal validation, Y randomization and external validation, their applicability domain is verified by the leverage method. The results confirm that QSAR methods are reliable, stable and predictive.