Development of QSRR model of a set of Polycyclic Aromatic Hydrocarbons (PAHs) using simple regression analysis in silico-Reference-Cited by-同舟云学术

Development of QSRR model of a set of Polycyclic Aromatic Hydrocarbons (PAHs) using simple regression analysis in silico

Published:2023-10-31 Issue: Volume: Page:358-362
ISSN:0974-4150
Container-title:Asian Journal of Research in Chemistry
language:en
Short-container-title:AJRC

Author:

Ziani Nadia¹,Amirat Khadidja²,Meneceur Souhaila³,Bouafia Abderrhmane⁴

Affiliation:

1. Faculty of Science, Chemistry Department Badji Mokhtar University Annaba, Annaba, Algeria.

2. Faculty of Science, Department of Chemistry University of Sétif 1 - Ferhat Abbas, El Bez, Setif 19000.

3. Renewable Energy Development Unit in Arid Zones (UDERZA), University of El Oued El-Oued, Algeria.

4. Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000 El-Oued, Algeria.

Abstract

A structure/retention indices relationship was searched for 59 PAHs while promoting the simple linear regression by genetic algorithm MOBIDYGS software, the structural parameters being calculated with the software Spartan and DRAGON. Among about a hundred of one-regression models gotten, we selected the one that present best values of the prediction parameter (Q2) and of the determination coefficient (R2). The robustness of obtaining model were illustrated using different techniques: leave-many-out, external-validation, randomization test, applicability domain.

Publisher

A and V Publications

Reference31 articles.

1. Samanta SK, Singh OV, Jain RK. Polycyclic aromatic hydrocarbons: Environmental Pollution and Bioremediation. TRENDS in Biotechnology. 2002; 20(6):243-8.

2. Hylton JH. Aboriginal Self-Government in Canada: Current Trends and Issues. Purich's Aboriginal Issues Series: ERIC. 1994.

3. Juhasz AL, Naidu R. Bioremediation of high molecular weight polycyclic aromatic hydrocarbons: a review of the microbial degradation of benzo [a] pyrene. International Biodeterioration and Biodegradation. 2000; 45(1-2):57-88.

4. Wilcke W. Synopsis polycyclic aromatic hydrocarbons (PAHs) in soil—a review. Journal of Plant Nutrition and Soil Science. 2000; 163(3): 229-48.

5. Hill AJ, Ghoshal S. Micellar solubilization of naphthalene and phenanthrene from nonaqueous-phase liquids. Environmental science & technology. 2002; 36(18):3901-7.