农药学学报2011，Vol.13Issue(1)：7-12,6.DOI:10.3969/j.issn.1008-7303.2011.01.02
多氯联苯类化合物水溶性和烃类化合物正辛醇/水分配系数的定量结构-性质关系研究
Quantitative structure-property relationship studies for aqueous solubility of polychlorinated biphenyls and octanol-water partition coefficients of hydrocarbon compounds
摘要
Abstract
Study on quantitative structure-property relationship (QSPR) of organics would be helpful in researching for equeous solubility (pS) and octanal-water partition coefficients (logKsw) of organics. A newly developed generalized correlative index (GCI) was used to describe the chemical structure of selected organics. After the structural characterization, the descriptors obtained were screened by stepwise multiple regression (SMR). The result showed that the model had favorable stability and good prediction capabilities and the GCI was applicable to the molecular structural characterization and biological activity prediction.关键词
广义相关指数/有机物/水溶性/定量结构-性质关系Key words
generalized correlative index/ organics/ equeous solubility/ quantitative structure-property relationship分类
化学化工引用本文复制引用
仝建波,李云飞,徐夏梦,张宁,宋洁..多氯联苯类化合物水溶性和烃类化合物正辛醇/水分配系数的定量结构-性质关系研究[J].农药学学报,2011,13(1):7-12,6.基金项目
陕西省教育厅专项科研计划项目(09JK358,08JK225) （09JK358,08JK225）
陕西省自然科学基础研究计划项目(2009JQ2005) （2009JQ2005）
陕西科技大学研究生创新基金. （）
