氯代芳烃化合物水溶解性和分配系数的QSAR研究

Study on the Quantitative Structure-Property Relationship of Aqueous Solubility and Partition Coefficients of Chloro-aromatic Compounds

在分子拓扑理论的基础上,根据分子中原子的结构特征和键的连接性,提出了一个新的结构信息连接性指数mQ,并研究分析mQ分别与多氯联苯、氯代苯和氯代羟基苯甲醛正辛醇/水分配系数KOW、在水中的溶解度SW的对数有良好的线性相关性:KOW的R>0.99,SW的R>0.95。mQ对这些化合物具有良好的结构选择性。新指数物理意义明确,计算简单,由方程得出的预测值与实验值之间能很好地吻合。

The valence delta δi^Y based on the structural characteristic bonding atom i （i.e. the four quantum number ni, family number of periodic table Ni and electron number of valence Zi, eet.） and its chemical surroundings （through the considering contribution of adjoining bonding atom j or hydrogen atom number hi, i.e. connecting other bonding atom number mi, hybridization mode of atom i Li and j Li to δi^Y, act. ） of molecule is defined： δi^Y=[miZi（Zi-hi）＋ ∑ （Li×Li）]/[ni^2（Li＋ 1）]. Based on the adjaeency index, a novel molecular structure information connectivity index ^mQ that can show the multiple bonds,heteroatom-containing compounds were proposed：^ mQ= ∑, П （δi^Y）i^-0.5, in which ^0Q and ^1Q are defined as ^13Q= ∑ （δi^Y）^-0.5 and ^1Q= ∑ （δi^Y δi^Y）^-0.5. ^0Q^Y and ^1Q^Y are ease to be calculated and have good discrimination between isomeric organic compounds. We introduce a novel structure information index ^mQ and use it to study logarithm of n-octanol/water partition coefficients lgKow and aqueous solubility lgSw for some chlorobenzenes, polychlorinated biphenyls congeners（PCBS） and chlorinated hydroxybenzaldehydes compounds. It is found that ^mQ has a good structure selectivity to these compounds and a correlation to the lgKow and lgSw. For this new method the calculation is convenient and clear physical significance, the predicted results are much in agreement with the existing do cuntentation.