邻接氢拓扑指数的应用

基于邻接矩阵和原子特征值Ai，建构邻接氧拓扑指数^nH=∑（AiAjAk…）^0.5.其中，^0H与脂肪醇的溶解度（-lg Sw）、辛醇／水分配系数（lg Kcw）、对藤壶幼虫的麻醉活性（pC）的相关系数分别为0.9903，0．9932，0．9908，均优于文献方法．^0H及定位基参数（声）与脂肪醇在6种固定相上的气相色谱保留指数（I）的相关系数都大于0．99．结果表明，所提出的邻接氢拓扑指数具有结构选择性高、性质相关性好以及计算简单、使用方便等优点，是一种较为理想的拓扑指数，所建立的定量结构与性质／活性／保留关系模型相关系数高、稳定性好，可用于脂肪醇性质/活性／保留的预测．

Adjacency Hydrogen Topological Index and Its Applications

A characteristic value of atom i is defined.Based on the adjacency matrix,the adjacency hydrogen topological index()~nH is set up by A_i.The correlation coefficients of-lg S_w,lg K_(ow),pC with()~0H of aliphatic alcohols are 0.990 3,0.993 2,0.990 8 respectively.These correlativities are even better than those of the literature methods.()~0H and orientating group parameter(p) are highly correlated with I of aliphatic alcohols on six stationary phases.Their correlation coefficients are larger than 0.99.The results show that the adjacency hydrogen topological index has high structural selectivity,good property relativity and easy calculation.()~nH is an ideal topological index.The quantitative structure-(property)/activity/retention relationship(QSPR/QSAR/QSRR) models have high relative coefficients and good stability.These models can be used to predict the property/activity/retention of aliphatic alcohols.