PCDDs气相色谱相对保留因子的QSRR研究  

QSRR studies on the lnK′ of polychlorinated dibenzo-p-dioxins

作　　者：堵锡华[1] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006

出　　处：《华中科技大学学报（自然科学版）》2006年第10期111-112,121,共3页Journal of Huazhong University of Science and Technology(Natural Science Edition)

基　　金：徐州市科技情报研究计划资助项目(20058217);徐州教育学院院长基金资助项目(200506HX01)

摘　　要：定义并计算了多氯代二苯并-对-二口恶口英(PCDDs)原子的点价值iδ和定位基Ji,利用AM1算法和分子图形学技术获得了新的连接性指数mL和定位基指数D,基于多元回归技术发展了对二口恶口英气相色谱相对保留因子作出精确估算的定量结构-保留相关关系,得到了二元回归方程,其估算的平均误差为0.14.利用方程对另外30个二口恶口英分子的气相色谱保留因子进行了预测,本指数能较好地反映化合物的结构特征.Atomic characteristic value δ1 and orientating group Ji of polychlorinated dibenzo-p-dioxins （PCDDs） were defined and calculated. A new connectivity index ^mL and orientating group index D were acquired by molecule graphics and AM1. Quantitative structure-retention relationship （QSRR） for estimating the gas chromatogram relative retention indexes lnK＇ of polychlorinated dibenzo-p-dioxins were developed based on multiple regression. Predicted the lnK＇ of other 30 PCDDs molecules by the regression equation,and the error analysis were discussed. Furthermore, the results demonstrate that the property of compounds can be described by valence connectivity indices.

关 键 词：连接性指数 定位基指数 多氯代二苯并-对-二噁[口英] 相对保留因子 定量结构-保留相关 

分 类 号：O625.21[理学—有机化学]