Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans
International Journal of Computational and Theoretical Chemistry
Volume 5, Issue 2, March 2017, Pages: 14-24
Received: Feb. 25, 2017;
Accepted: Mar. 22, 2017;
Published: Apr. 13, 2017
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Sabitu Babatunde Olasupo, Department of Chemistry, Kano University of Science and Technology, Wudil Kano, Nigeria
Adamu Uzairu, Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
Balarabe Sarki Sagagi, Department of Chemistry, Kano University of Science and Technology, Wudil Kano, Nigeria
Quantitative Structure Toxicity Relationship (QSTR) study was applied to a dataset of 35 polychlorinated dibenzofurans (PCDFs) to investigate the relationship between toxicities of the compounds and their structures by employing Density Functional Theory (DFT) (B3LYP/6-31G*) method to compute their quantum molecular descriptors. The model was built using Genetic Function Algorithm (GFA) approach. The model (N= 24, Friedman LOF = 0.361, squared correlation coefficient (R2) = 0.963, R2adj = 0.955, cross-validation correlation coefficient (Q2) = 0.889, external prediction ability (R2pred) = 0.8286, P-value of optimization at P95% < 0.05) of the best statistical significance was selected. The accuracy of the model was evaluated through Leave one out (LOOV) cross-validation, external validation using test set molecules, Y-randomization and applicability domain techniques. The results of the present study are expected to be useful to the environmental regulatory agencies locally and internationally in the area of environmental risk assessment of toxicity of Polychlorinated dibenzofurans (PCDFs) and other related Polychlorinated aromatic compounds/ pollutants that fall within the model’s applicability domain.
Sabitu Babatunde Olasupo,
Balarabe Sarki Sagagi,
Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans, International Journal of Computational and Theoretical Chemistry.
Vol. 5, No. 2,
2017, pp. 14-24.
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