应用结构信息价连接性指数预测多氯联苯(PCBS)的气相色谱保留指数(RRT)

Predicting the Relative Retention Time Index (RRT) for Polychlorinated Biphenyls (PCBS) on Stationary Phases Using Novel Definiton of Structural Information Index ~mQ_t^Y

根据隐氢分子图中顶点i原子的价层轨道在参与成键时的杂化形式,新定义了顶点i原子的价点价δiY,以价连接矩阵为基础构建了1个新的结构信息价连接性指数mQtY。新的结构信息价连接性指数mQtY能很好地反映化合物的结构特征,并且比Kier等人提出的价连接性指数mχtv的结构选择区分性能好。多氯联苯(PCBS)是一类重要的环境污染物。利用多元线性回归技术建立了209个PCBS化合物的mQtY与这些物质的气相色谱保留指数(RRT)的定量结构/保留相关关系(QSRR)模型,其相关性良好。新模型物理意义明确,计算简便,预测能力比较强。

The valence delta δYi based on the structural characteristic bonding atom i of mirror and its chemical surroundings of molecular is defined.Based on the adjacency index,a novel molecular structure information connectivity index mQYt is proposed:mQYt=∑∏(δYi)-0.5j.Polychlorinated biphenyls(PCBS),an important kind of toxic pollutant are persistent in the environment and accumulative in many species.Then the molecular structure information connectivity indices 209 polychlorinated biphenyls(PCBS)are calculated.0QY、1QY和3QY cp are easy to be calculated and have good discrimination between isomeric organic compounds.Quantitative structure-retention relationships(QSRR)on gas-chromatography relative retention time(RRT)of polychlorinated biphenyls(PCBS)are proposed respectively by multiple linear regression method with good stability and predictability.It is demonstrated that the method possess the advantage of easy computation and low standard error levels,also clear physical significance.The estimated results with above QSRR models are all better than the relevant achievements of literatures.All these results show that the connectivity index mQYt of edge valence is an important parameter in QSRR studies.