【摘要】 该文基于定量-构效关系(QSAR)原理,研究了26种取代苯类化合物与斑马鱼的48 h急性毒性(-lgLC50)之间的内在定量关系。利用AM1量子化学计算方法,首先计算了8种典型量子化学参数与斑马鱼48 h-lgLC50的相关性;然后通过逐步多元线性回归(MLR)方法建立了取代苯类化合物对斑马鱼48 h-lgLC50的QSAR模型,并对所建模型分别进行了内部验证和外部验证,所得复相关系数R2=0.942;最后利用QSAR模型,分析了取代苯类化合物量子化学参数对斑马鱼48 h-lgLC50的影响。结果表明:正辛醇—水分配系数(LogP)与-lgLC50的相关性最大,负电性[-(L+H)/2]与-lgLC50负相关。所得QSAR模型具有较高的稳定性及预测能力,可以用来预测取代苯类化合物对斑马鱼的急性毒性。更多还原

【Abstract】 On the basis of quantitative structure-activity relationship(QSAR)method,the internal effects between 26 substituted benzene compounds and zebra fish 48 h acute toxicity(-lgLC 50) were quantitatively studied.By using AMI quantum chemistry calculation method,first the correlation between 8 typical quantum chemistry parameters with zebra fish 48 h-lgLC50 were calculated,then through the stepwise multiple linear regression(MLR) method,a QSAR model was established depicting the relationship between substituted benzene compounds and 48 h-lgLC50 on zebra fish,which were tested by internal and external validations,with the obtained multiple correlation coefficient 0.942.Finally using QSAR model to study the influence of substituted benzene compounds quantum chemistry parameters on zebra fish 48 h-lgLC50,and results indicated that the strongest correlation parameter with-lgLC50 is n-octanol-water partition coefficient(LogP),and the electronegativity is negatively correlated with-lgLC50.The obtained QSAR model showed good robustness and high predictive ability,which can be used to predict acute toxicity of substituted benzene compounds on zebra fish.更多还原