Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds
Wu, CD; Wei, DB; Liu, XH; Lin, ZF; Wang, LS
2002
发表期刊WATER ENVIRONMENT RESEARCH
ISSN1061-4303
卷号74期号:3页码:242-247
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.
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
关键词N-octanol-water Partition Coefficient Substituted Aromatic Compounds Quantitative Structure-activity Relationships Theoretical Linear Solvation Energy Relationship Molecular Connectivity Index
学科领域Engineering, Environmental ; Environmental Sciences ; Limnology ; Water Resources
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收录类别sci
资助项目LED
WOS记录号WOS:000176999300005
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.scsio.ac.cn/handle/344004/5507
专题热带海洋环境国家重点实验室(LTO)
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Wu, CD,Wei, DB,Liu, XH,et al. Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds[J]. WATER ENVIRONMENT RESEARCH,2002,74(3):242-247.
APA Wu, CD,Wei, DB,Liu, XH,Lin, ZF,&Wang, LS.(2002).Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds.WATER ENVIRONMENT RESEARCH,74(3),242-247.
MLA Wu, CD,et al."Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds".WATER ENVIRONMENT RESEARCH 74.3(2002):242-247.
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