摘要
电拓扑状态指数既表征了各原子在分子中的拓扑信息,也描述了分子中所有原子之间的电性关系。本文概述了电拓扑状态指数的原理和特点,描述了电拓扑状态指数在预测有机污染物理化性质及毒理学性质中的应用。对建立的定量构效关系/定量结构性质关系(QSAR/QSPR)模型的分析表明,有机污染物的沸点、色谱保留指数、溶解度等理化性质以及生物毒性、生物降解性与电拓扑状态指数均具有良好的相关性。
The electrotopological state indices （E-state indices） encode information about both the topological environment and the electronic interactions of an atom due to all other atoms in the molecule. In this paper, the principle and characteristics of E-state indices are summarized. Their applications for predicting the physical chemical properties and toxicological properties of organic contaminants are described. Analysis of the QSAR/QSPR models shows that boiling point, solubility, chromatographic retention indices, biodegradation and gene-toxicity of organic contaminants are all correlated with their E-state indices.
出处
《化学通报》
CAS
CSCD
北大核心
2008年第2期118-122,共5页
Chemistry
基金
国家自然科学基金项目(20677024)资助
关键词
电拓扑状态指数
有机污染物
理化性质
毒理学性质
Electrotopological state indices, Organic contaminants, Physical chemistry properties, Toxicological properties
