Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs
文献类型：期刊论文
| 作者 | Chen, JW; Quan, X; Zhao, YZ; Yan, Y; Yang, FL |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 2001-09-01 |
| 卷号 | 44期号:6页码:1369-1374 |
| 关键词 | QSPR PCDD/Fs octanol/water partitioning coefficients PLS |
| ISSN号 | 0045-6535 |
| 通讯作者 | Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China |
| 中文摘要 | Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logK(ow) of polychlorinated dibenzo-p-dioxins and dibenzo-p-furans (PCDD/Fs) was obtained. The QSPR can be used for prediction. The intermolecular dispersive interactions and thus the bulkness of the PCDD/Fs are the main factors affecting the logK(ow). The more chlorines in the PCDD/F molecule, the greater the logK(ow) values. (C) 2001 Elsevier Science Ltd. All rights reserved. |
| 英文摘要 | Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logK(ow) of polychlorinated dibenzo-p-dioxins and dibenzo-p-furans (PCDD/Fs) was obtained. The QSPR can be used for prediction. The intermolecular dispersive interactions and thus the bulkness of the PCDD/Fs are the main factors affecting the logK(ow). The more chlorines in the PCDD/F molecule, the greater the logK(ow) values. (C) 2001 Elsevier Science Ltd. All rights reserved. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine |
| 学科主题 | Environmental Sciences |
| 类目[WOS] | Environmental Sciences |
| 研究领域[WOS] | Environmental Sciences & Ecology |
| 关键词[WOS] | SEMIEMPIRICAL METHODS ; DISRUPTING CHEMICALS ; OPTIMIZATION ; PARAMETERS ; ENDOCRINE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000170381300010 |
| 公开日期 | 2010-10-13 |
| 源URL | [http://ir.ihb.ac.cn/handle/152342/9962]  |
| 专题 | 水生生物研究所_中科院水生所知识产出（2009年前）_期刊论文 |
| 作者单位 | 1.Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China 2.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China 3.GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Munich, Germany |
| 推荐引用方式 GB/T 7714 | Chen, JW,Quan, X,Zhao, YZ,et al. Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs[J]. CHEMOSPHERE,2001,44(6):1369-1374. |
| APA | Chen, JW,Quan, X,Zhao, YZ,Yan, Y,&Yang, FL.(2001).Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs.CHEMOSPHERE,44(6),1369-1374. |
| MLA | Chen, JW,et al."Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs".CHEMOSPHERE 44.6(2001):1369-1374. |
入库方式： OAI收割
来源：水生生物研究所
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