广义相关指数用于持久性环境污染物的定量结构-色谱保留关系研究

基于分子拓扑图形特征和顶点连接方式,通过定义广义相关函数、性质相关参数以及距离关系函数等概念,将“面向用户”实际应用的观点及对目标问题“自适应性”的思想引入到分子结构表征当中,从而得到一种新型分子拓扑性质表征方法:广义相关指数(GC I)。使用该指数对115个多氯代二苯并呋喃、41个多氯代二苯并-p-二、62个多氯代萘和210个多氯联苯在DB-5气相色谱柱上的保留行为进行了定量结构-色谱保留关系研究,所得模型复相关系数Rcum以及交叉检验复相关系数Qcum均在0.98以上。结果表明GC I指数具有较强分子结构表达能力及对化合物各类性质的优良适应性。

Novel Generalized Correlative Index Used to Carry out Research in Quantitative Structure-Retention Relationship for Some Persistent Organic Pollutants

The concept of facing to consumer together with the idea of self-regulation is introduced into molecular structural representation.Upon(molecular) topological structure and branch-connecting type,a novel(molecular) representing method termed as generalized correlative index(GCI) arises from such definitions as generalized correlative(function)(GCF),property correlative parameters(PCP) and distance-relational(function)(DRF).Applying this index into retention behaviors of such molecules as 115 polychlorinated dibenzofurans,41 polychlorinated dibenzo-p-dioxins,62 polychlorinated naphthalenes and 210 polychlorinated biphenyls.The(resulting) quantitative structure-retertion relationship(QSRR) models both have their correlative coefficients R_(cum) and cross-validation correlative coefficients Q_(cum) above 0.98.It is suggested that GCI(index) were(superior) in(molecular) structural representation and adaptabilities to diversities of molecular(properties).