Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds
文献类型：期刊论文
| 作者 | Wu, CD ; Wei, DB ; Liu, XH ; Lin, ZF ; Wang, LS |
| 刊名 | WATER ENVIRONMENT RESEARCH
 |
| 出版日期 | 2002 |
| 卷号 | 74期号:3页码:242-247 |
| 关键词 | n-octanol-water partition coefficient substituted aromatic compounds quantitative structure-activity relationships theoretical linear solvation energy relationship molecular connectivity index |
| ISSN号 | 1061-4303 |
| 中文摘要 | 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. |
| 学科主题 | Engineering, Environmental; Environmental Sciences; Limnology; Water Resources |
| 收录类别 | SCI |
| 原文出处 | WATER ENVIRONMENT FEDERATION |
| WOS记录号 | WOS:000176999300005 |
| 公开日期 | 2011-07-03 |
| 源URL | [http://ir.scsio.ac.cn/handle/344004/5507]  |
| 专题 | 南海海洋研究所_热带海洋环境国家重点实验室(LTO) |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：南海海洋研究所
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