卤代苯和苯酚的衍生物的结构表征和毒性预测

应用按非氢原子分类的分子电性距离矢量(MEDV)表征了25个卤代苯和苯酚的衍生物的结构，以MDEV为参数通过多元线性回归建立了结构与活性的定量相关模型(R=0．949)．另外，采用逐步回归的方法从原模型中选择3个参数建立一新的定量数学模型(R=0．938)，继以留一法进行交互检验，Rcv^2为0．800，说明模型具有良好的稳定性和预测能力，能用来评估和预测卤代苯和苯酚的衍生物的环境行为．

Structural characterization of halogenno benzene and phenol derivatives and quantitative structure-activity relationships

The molecular electrongativity-distance vector(MEDV) was used to describe the chemical structure of 25 halogenno benzene and phenol derivatives , a reasonable quantitative relationship model between the molecularelectrongativity-distance vector(MEDV) and the activity of halogenno benzene and phenol derivatives was achieved by a multiple linear regression(MLR).The results of significance test were quite satisfying (R=0.949). A more predivtive model was constructed with a quite high correlation coefficient(R=0.938) by selecting three parameters form the all elements in the MEDV vector through a stepwise multiple regression (SMR).The performance of the three-parameter model was tested through cross-validation by the leave-one -out procedure (LOO) and satisfactory results were obtained(R~2_(cv)=0.800).