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学科主题: Engineering, Environmental; Environmental Sciences; Limnology; Water Resources
题名: Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds
作者: Wu, CD ; Wei, DB ; Liu, XH ; Lin, ZF ; Wang, LS
关键词: n-octanol-water partition coefficient ; substituted aromatic compounds ; quantitative structure-activity relationships ; theoretical linear solvation energy relationship ; molecular connectivity index
刊名: WATER ENVIRONMENT RESEARCH
发表日期: 2002
卷: 74, 期:3, 页:242-247
收录类别: sci
部门归属: S China Univ Technol, Sch Paper & Environm Engn, Guangzhou 540641, Peoples R China; Nanjing Univ, Nanjing 210008, Peoples R China; Chinese Acad Sci, S China Sea Inst Oceanol, Beijing 100864, Peoples R China
项目归属: LED
摘要: Octanol-water partition coefficients (K-ow) of 27 substituted aromatic compounds, including polyhalogenated aromatics, were determined. A molecular connectivity index (MCI), a theoretical linear solvation energy relationship, and a quantum chemical method were applied to model the property and study the partition mechanism. The multiple correction coefficients (r(adj)(2)) (greater than or equal to0.870) and the standard errors (0.33) for log K-ow indicated that the models were successful. Comparing the three models, the MCI method (including the nondisperse force factor) was the most satisfactory. However, the quantum chemical model based on the potential of the negative atomic charge, total energy, and molecular weight revealed that the molecular bulk properties and electrostatic interaction were the most important factors influencing the partition process.
原文出处: 查看原文
WOS记录号: WOS:000176999300005
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内容类型: 期刊论文
URI标识: http://ir.scsio.ac.cn/handle/344004/5507
Appears in Collections:热带海洋环境动力实验室(LTO)_期刊论文

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Recommended Citation:
Wu, CD; Wei, DB; Liu, XH; Lin, ZF; Wang, LS.Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds,WATER ENVIRONMENT RESEARCH,2002,74(3):242-247
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