【摘要】 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个参数建立了新的定量数学模型(R=0.938),继以留一法进行交互检验,Ra2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.更多还原

【Abstract】 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 molecular elec-trongativity - 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 slepwise 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 ( Ra2 = 0.800).更多还原