基于密度泛函理论的多环芳烃硝基衍生物的生物毒性预测

Abstract

The optimum molecular geometry of 16 kinds of polycyclic aromatic hydrocarbons( PAHs) and six kinds of PAHs nitro derivatives were calculated by the B3LYP method of Density Functional Theory( DFT). Under the basis of 6-311 + + G( d,p),40 parameters of vibration frequency,polarizability,dipole moment and thermo-dynamical parameters were calculated. Using the toxicity of 13 PAHs for photobacterium as the dependent variable,other 3 PAHs were used to test and verify,toxicity of PAHs quantitative structure-activity relationship( QSAR) model based on quantum chemical parameters has been constructed to forecast the toxicity of PAHs nitro derivatives. The QSAR model has been proved that the model coefficient of simulation is 0. 816. The seriation of the toxicity of PAHs nitro derivatives calculated by the model is same with the toxicity sorting reported in the literature indicates that the model can be used to predict the toxicity of PAHs nitro derivatives. It also illustrated that there are similarities between the toxic mechanism of PAHs nitro derivatives and PAHs,so as to provide a theoretical basis for the control and prediction the toxicity of PAHs and PAHs nitro derivatives.