Modeling of Aquatic Toxicity of a Set of Phenols in Silico

Abstract

A structure / lethal dose 50 (pCIC50) relationship was researched for a set of phenols while favoring a hybrid genetic algorithm (GA) / multiple linear regression (MLR) approaches to the structural parameters being computed with (E-calc) which calcula the Kier–Hall Electrotopological state indices (E- state) and Hyperchem software. Among the more than 100 simple models with two explanatory variables acquired, we chose the model with the best values of the prediction parameter (Q2) and the coefficient of determination (R2). The reliability of the proposed model has also been illustrated using various techniques of evaluation: leave-many out, cross-validation, randomization test, and validation by the test set. pCIC50 = - 0.0835 ± (0.07006) +0.112 ± (0.007408 (logkow)2 - 0.116 ± (0.01797) s-CH3 ntot = 81 ; S= 0.3296 log unit ; Q2(%) = 74.26 ; R2 (%)= 79.24 ; F= 118.3193; P=0,000.