1Renewable Energy Development Unit in Arid Zones (UDERZA), Hamma Lakhdar University of El-Oued, El-Oued, 39000, Algeria
2Department of Chemistry, University of Sétif 1, Ferhat Abbas, El Bez, Setif, 19000, Algeria
3Water Treatment and Industrial Waste Recovery Laboratory, Faculty of Sciences, Department of Chemistry, Badji Mokhtar Annaba University, BP 12, 23000, Algeria
4Department of Chemistry, Faculty of Sciences, Badji Mokhtar Annaba University, BP 12, 23000, Algeria
5Department of Chemistry, Faculty of Sciences, Badji Mokhtar Annaba University, BP 12, 23000, Algeria
6Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000, El-Oued, Algeria
*Corresponding Author E-mail: abdelrahmanebouafia@gmail.com
Online Published on 12 October, 2023.
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.
Structure / lethal dose 50, Phenols, Software, Molecular descriptors
