Abstract
3D-QSAR studies of halogenated phenols screening for acute toxicity were performed by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. Groups’ data has been modeled to obtain an average estimate and a predictive value for ranking and screening purposes. CoMFA and CoMSIA models have given cross-validation regression coefficient (q2) values of more than 0.80 and correlation coefficient (R2) value of more than 0. 96, which validated for their prediction, could be applied to predict unavailable data.
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