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

采用密度泛函理论（DFT）中的B3LYP方法，在6-311++G（d，p）基组水平下对16种多环芳烃（PAHs）及6种多环芳烃硝基衍生物进行了拉曼光谱、极化率、偶极矩、热力学、结构优化及能量等40种参数进行计算。以13种PAHs对发光菌的－lgEC₅₀值做因变量，以另外3种多环芳烃数据作为验证，构建了基于量子化学参数的PAHs毒性定量结构-活性相关（QSAR）模型，预测PAHs硝基衍生物的毒性。经验证，所建立的QSAR模型的模拟系数为0.816，模型预测的PAHs硝基衍生物毒性排序与文献报道的PAHs硝基衍生物对鼠伤寒沙门氏菌的毒性排序一致，表明所建模型可用于PAHs及其硝基衍生物的生物毒性预测，从而为控制和预测PAHs及硝基衍生物毒性提供理论依据。

Prediction of Polycyclic Aromatic Hydrocarbon Derivatives Toxicity Studies Based on Density Functional Theory

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.