采用分子电性距离矢量(MEDV)表征4组卤代苯酚和取代酚类化合物的结构,并采用逐步回归对变量进行筛选,分别用多元线性回归和偏最小二乘回归建立各组化合物的结构与其生物活性的定量结构-活性相关( QSAR)的数学模型.同时采用内部及外部双重验证的办法对48种卤代苯酚结构与其抗菌活性(lgPC)关系模型的稳定性进行分析和验证.多元线性回归建模相关系数R=0.960,标准偏差SD=0.248,留一法交互检验Rcv=0.947,SDcv =0.287,外部样本检验Qext=0.946.14个溴代苯酚结构与其抗菌活性PC关系结果:R=0.969,SD=0.296,Rcv=0.904,SDcv =0.516;11个取代苯酚结构与其水生生物急性毒性(-lgLC50)关系结果:R=0.969,SD=0.219,Rcv =0.941,SDcv=0.301;6个氯代苯酚结构与其水生生物急性毒性(-lgLC50)关系结果:R=0.998,SD=0.076,Rcv =0.954,SDcv=0.409.对各组化合物采用偏最小二乘回归所得结果与多元线性回归所得结果较为一致.结果表明,MEDV能较好地表征该类分子的结构信息,所建模型具有良好的稳定性和预测能力.%The molecular electronegativity-distance vector based on 4 atomic types(MEDV) was used to describe the chemical structure of halogenated phenol and substituted phenol. Stepwise regression was used to select the variables. With multiple linear regression (MLR) and partial least square regression (PLS) , the quantitative structure-activity relationship(QSAR) models were established. Moreover,the estimation stability and generalization ability of the model between 48 halogenated phenol and antibacterial activity (lg-PC) was strictly analyzed by both internal and external validation. The correlation coefficient of Multiple linear regression modeling:]· = 0. 960,SD = 0. 248,Cross-validation by LOO:RCv = 0. 947,SDcv=0. 287, external test samples:Qext=0. 946. The result of the model between 14 bromination of phenol and PC is;J·= 0. 969,SD=0. 296,RCv = 0. 9O4,SDCv = O. 516. The result of the model between 11 substituted phenol and acute toxicity of aquatic organisms ( - lgLC50):R = 0. 969,SD = 0. 219,Rcv=0. 941,SDcv = O. 301;the result of the model between 6 chlorophenols and acute toxicity of aquatic organisms ( - lgLC50):J· = 0. 998, SD = 0. 076,Rcv = 0. 954,SDCv = 0. 409. The results of PLS are consistent with the MLR. The results show that the MEDV may be characteristic the structure information of halogenated phenol and substituted phenol and the stability of the models are good. And it was promising to provide an effective prodiction theory to product the biological activity values of other compounds.
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