Density Functional Theory (DFT) Based Quantitative Structure Toxicity Relationship (QSTR) Modelling of the Acute Toxicity of Phenols
Ibraheem Wasiu Aderemi, Ameji Philip John, Awor George Okorn, Racheal U. Akpa, Raji Saheed Akinleye · 2017
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.