芳烃类化合物对发光菌急性毒性的QSAR研究  

QSAR study on acute toxicity of aromatic compounds to photobacterium phosphoreum

作　　者：谢卿 李方实[2] 

机构地区：[1]南京市锅炉压力容器检验研究院,江苏南京210002 [2]南京工业大学理学院,江苏南京210009

出　　处：《南京工业大学学报（自然科学版）》2012年第3期84-87,共4页Journal of Nanjing Tech University(Natural Science Edition)

摘　　要：采用分子动力学MM+和半经验AM1算法优化并计算24种芳烃类化合物的16种量子化学参数,通过主成分分析法和回归分析法对化合物的量子化学参数进行筛选,所得最佳参数与芳烃类化合物对发光菌的急性毒性进行定量构效关系研究(QSAR)。所建多元线性回归方程的确定系数(R2)和留一法交叉检验系数q2分别为0.83和0.990。毒性实验值与预测值的相关性较好,模型具有良好的稳定性和预测能力。Molecular dynamics MM＋ method and semiempirical method AM1 were employed to optimize and calculate 16 quantum chemical parameters of 24 aromatic compounds.The optimal parameters were screened by principal component analysis and regression analysis methods.The acute toxicity of these compounds to photobacterium phosphoreum with the above optimal parameters was used to establish the quantitative structure-activity relationship（QSAR）.The statistical results indicated that the determination coefficients in the multiple linear regression and cross validation with leaving one out method were 0.83 and 0.990.The predicted values of toxicity by the QSAR model were in a good agreement with the experimental values,and the QSAR model had good stability and strong prediction ability.

关 键 词：芳烃化合物 发光菌 量子化学 主成分分析法 定量构效关系 

分 类 号：O641.121[理学—物理化学]