Abstract
AbstractThe Quantitative Structure–Toxicity Relationship (QSTR) models of various derivatives of phenols, alcohols, esters, aldehydes and ketones have been made with the help of constitutional descriptors, geometrical descriptors, BCUT descriptors, empirical descriptors, topological descriptors and Galvez topol charge indices. In the first step, all the descriptors have been applied on 46 phenol derivatives. The molecular modelling and geometry optimization have been carried out with CAChe pro software. The calculation of descriptors has been done by Dragon software. The topological descriptors provide better results compared to others and have high reliability as indicated by correlation coefficient and cross‐validation coefficient values. The final QSTR models for the other set of compounds made with the help of topological descriptors were only. The values obtained by these QSTR models are in close range with observed toxicity.
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