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QSTR Analysis of Phenol Derivatives with the help of Topological parameter
A.K.R.Khan and Ashutosh Kumar Srivastava
In this article, a Quantitative structure Toxicity Relationships (QSTR) of twenty five phenol derivatives is presented. The QSTR study is mainly based on topological parameter. The topological parameter has been evaluated by CAChe prosoftware. The calculations of topological parameters have been done by MOPAC 2007. The statistical parameter has been calculated by SSP software. Various QSTR models are developed but best four models are reported on the basis of cross validation and correlation coefficient. Out of above four models, Model no. 4 is the best model, which is selected by on the basis of SE, SEE, t-valve, p-value and degree of freedom. Model no. 4 is evaluated by shape index first order and connectivity index second order. So we can say that the shape index first order and connectivity index second order are the better describe for the required maximal inhibitory concentration to new phenol derivative. Key word: Phenol, Topological parameter, Shape index, Connectivity index.[Full Text Article]