Density Functional Theory (DFT) Based Quantitative Structure Toxicity Relationship (QSTR) Modelling of the Acute Toxicity of Phenols
Advances in Biomechanics
Volume 1, Issue 2, October 2017, Pages: 42-46
Received: Apr. 26, 2017; Accepted: May 9, 2017; Published: Jul. 6, 2017
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Authors
Ibraheem Wasiu Aderemi, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria
Ameji Philip John, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria
Awor George Okorn, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria
Racheal U. Akpa, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria
Raji Saheed Akinleye, Chemical Engineering Department, Ladoke Akintola University of Technology, Ogbomosho, Nigeria
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Abstract
A toxicity data set of 58 phenols to Tetrahymena pyriformis expressed as pEC50 (Log to base 10 of effective concentration, EC50) was taken from literature and the molecular structure of each molecule was optimized to obtain their minimum energy geometry. The descriptors of each optimized molecule were computed and subsequently used to build QSTR models. The best QSTR model hinted that the toxicity of phenol was dominantly influenced by the descriptors; molecular complexity (FMF), valence path cluster (VPC) and topological diameter (topo). The results of the statistical analysis of the tri- parametric model include; n = 41, Lack of fit (LOF) score = 0.06566, R2 = 0.7629, R2adj.= 0.7437, Q2LOO = 0.7, F-value = 39.69. The generated QSTR model has been proven to possess statistical significance, high predictive power and wide applicability domain. Thus, it is recommended for environmental risk assessment of phenols.
Keywords
QSTR, Phenols, EC50, Model, XlogP, LOF
To cite this article
Ibraheem Wasiu Aderemi, Ameji Philip John, Awor George Okorn, Racheal U. Akpa, Raji Saheed Akinleye, Density Functional Theory (DFT) Based Quantitative Structure Toxicity Relationship (QSTR) Modelling of the Acute Toxicity of Phenols, Advances in Biomechanics. Vol. 1, No. 2, 2017, pp. 42-46. doi: 10.11648/j.abm.20170102.13
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Copyright © 2017 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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