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.
The molecular eleetrongativity - distance vector（MEDV） was used to describe the chemical structure of 25 halogenno benzene and phencd derivatives , a reasonable quantitative relationship model between the molecular eleetrongativity- distance vector（ MEDV ） and the activity of haolgenno benzene and phenol derivatives was achieved by a muhiple linear regression（ MLR ）. The resuhs 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 muhiple regression （ SMR） , The performance of the three - parameter model was tested thruugh truss- validation by the leave - one out procedure （LOO） and satisfactory results were obtained （ Rcv^2 = 0.800）.
出处
《湘潭大学自然科学学报》
CAS
CSCD
北大核心
2005年第3期71-76,共6页
Natural Science Journal of Xiangtan University
基金
湖南省教育厅资助课题(04C454)
湖南省财政厅资助项目
关键词
卤代苯和苯酚的衍生物
结构表征
定量构效关系
分子电性距离矢量
molecular electrongativity - distance vector
quantitative structure - activity relationship
chemical struc-ture expression
halogenno benzene and phenol derivatives
