Quantitative Correlation of the Acute Toxicity of Phenylthio-carboxylates with Their Structural and Thermodynamic Parameters by DFT Calculation

【Abstract】 Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) equation (r = 0.8989) to the toxicity of photobacterium phosphoreum (–lgEC50) was thus obtained. Then the structural and thermodynamic parameters were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r = 0.9274) relating to –lgEC50 was provided. The two equations achieved in this work by B3LYP/6-31G* are both more advantageous than that from AM1.更多还原