Abstract:A quantitative structure-activity relationship (QSAR) study for predicting the acute toxicity 96h - LC50 values of substituted anilines and phenols to carp is presented in this work. For this, the descriptors were obtained with DFT method at the B3LYP/6-311G** level using the Gaussian 03 software package. Afterwards the obtained parameters were taken as theoretical descriptors to establish a QSAR model for predicting -lgLC50. The model contains two variables, energy of the highest occupied molecular orbital (E… Show more
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