对多氯代二苯并-对-二噁英的定量结构色谱保留时间的理论研究  

Theoretical Study of the Quantitative Structure Retention Relationship for the Retention Time of Polychlorinated Dibenzo-p-dioxins

作　　者：金飙[1] 许友春[1] 王黎[1] 

机构地区：[1]沈阳化工大学环境与生物工程学院,辽宁沈阳110142

出　　处：《辽宁大学学报（自然科学版）》2011年第2期104-110,共7页Journal of Liaoning University：Natural Sciences Edition

基　　金：国家水体污染控制与治理科技重大专项基金(2009ZX07528-006-02);国家自然科学基金(20773014)

摘　　要：采用密度泛函理论的B3LYP方法和分子连接性指数理论,计算了氯代二苯并-对-二噁英的结构参数,并用逐步回归分析建立了相应的QSRR模型.所建模型计算值和观察值的相关系数分别为0.944和0.936,标准偏差分别为0.299和0.464,模型具有良好的稳健性和预测能力,交互验证系数分别为0.818和0.79。比较得出量子化学方法所建模型的性能更好.Quantitative structure–(chromatographic) retention relationship(QSRR) have been carried out in series of polychlorinated dibenzo-p-dioxins based on valence connectivity index and quantum chemical data derived by use of the density functional method.To build QSRR models,a stepwise multiple regression method was used.The correlation coefficients between calculated and observed retention time are 0.944,and 0.936;the standard deviations are 0.299 and 0.464 respectively respectively.The models obtained have better performance of fitting and higher predictive abilities(Q2LOO=0.818 and 0.79).Comparatively,the quantum chemical descriptors are better for model's developing.

关 键 词：定量结构保留关系 密度泛函 分子连接性指数 多氯代二苯并-对-二噁英 

分 类 号：N55[自然科学总论]