ISSN

0974-4150 (Online)
0974-4169 (Print)


Author(s): Fatiha Mebarki, Souhaila Meneceur, Abderrhmane Bouafia

Email(s): abdelrahmanebouafia@gmail.com

DOI: 10.52711/0974-4150.2022.00078   

Address: Fatiha Mebarki1, Souhaila Meneceur2, Abderrhmane Bouafia2*
1Department of Material Sciences, Faculty of Science and Technology, Amine Elokkal Elhadj Moussa Eg Akhamouk University – Tamanrasset 11000, Algeria.
2Process Engineering Department, Faculty of Technology, Hamma Lakhdar University-El oued 3900, Algeria.
*Corresponding Author

Published In:   Volume - 15,      Issue - 6,     Year - 2022


ABSTRACT:
The importance of Chemometrics Methods in Modeling (in QSAR analysis) of the mathematical model’s study of large datasets of molecules with huge numbers of physicochemical and structural parameters quantitative structure-Toxicity relationship (QSTR) are mainly based on multiple regression analysis in QSAR analysis The study of Least Square in deriving QSTR models for datasets of Quantitative Structure-Toxicity relationship on Log kow (Octanol-water partition coefficient) for 16 Hydrocarbons compounds has been using the software Hyperchem 6.3 for computing descriptors and MINITAB 16 for data modeling. A three -descriptors model [two electronics molecules’ descriptors (QSER descriptor), HOMO (is Highest occupied molecular orbital) and LUMO (Lowest unoccupied molecular orbital), one QSAR descriptor E_H (Hydration Energy) by Least Squares with correlation coefficient r=0.868, S=0.635, R2 = 75.4%, R2ajd=73.7% and Durbin-Watson statistic =1.85277 and graphical analysis by diagram of goodness of fit and line plot. The results statistical of new model after removing the aberrant compounds (Toxicity compounds) shows high Coefficient of correlation r=0.9581, S=0.4316, determination coefficient R2 =91. 8%, ajustemed R2ajd = 89.3%, Durbin-Watson statistic D=2.373, Three explanatory Variable model selected is robust and has good fitness. Two influential compounds detected and important the model and absence aberant compounds of the studied sample.


Cite this article:
Fatiha Mebarki, Souhaila Meneceur, Abderrhmane Bouafia. Modeling of Log Kow of a Series of PAHs using Computational Chemistry. Asian Journal of Research in Chemistry. 2022; 15(6):443-8. doi: 10.52711/0974-4150.2022.00078

Cite(Electronic):
Fatiha Mebarki, Souhaila Meneceur, Abderrhmane Bouafia. Modeling of Log Kow of a Series of PAHs using Computational Chemistry. Asian Journal of Research in Chemistry. 2022; 15(6):443-8. doi: 10.52711/0974-4150.2022.00078   Available on: https://ajrconline.org/AbstractView.aspx?PID=2022-15-6-10


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