Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT
文献类型：期刊论文
| 作者 | Chen, JW; Xue, XY; Schramm, KW; Quan, M; Yang, FL; Kettrup, A |
| 刊名 | COMPUTATIONAL BIOLOGY AND CHEMISTRY
 |
| 出版日期 | 2003-07-01 |
| 卷号 | 27期号:3页码:165-171 |
| 关键词 | octanol-air partition coefficient (K-OA) QSPR PCN chlorobenzenes PLS quantum chemical descriptors |
| ISSN号 | 1476-9271 |
| 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 | The octanol-air partition coefficient (K-OA) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict KOA from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial least squares (PLS) analysis, a QSPR model for logarithms of K-OA to base 10 (log K-OA) for polychlorinated naphthalenes (PCNs), chlorobenzenes and p,p'-DDT was obtained. The cross-validated Q(cum)(2) value of the model is 0.973, indicating a good predictive ability of the model. The main factors governing log K-OA of the PCNs, chlorobenzenes, and p,p'-DDT are, in order of decreasing importance, molecular size and molecular ability of donating/accepting electrons to participate in intermolecular interactions. The intermolecular dispersive interactions play a leading role in governing log K-OA. The more chlorines in PCN and chlorobenzene molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) of the molecules leads to decreasing log K-OA values, implying possible intermolecular interactions between the molecules under study and octanol molecules. (C) 2002 Elsevier Science Ltd. All rights reserved. |
| 英文摘要 | The octanol-air partition coefficient (K-OA) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict KOA from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial least squares (PLS) analysis, a QSPR model for logarithms of K-OA to base 10 (log K-OA) for polychlorinated naphthalenes (PCNs), chlorobenzenes and p,p'-DDT was obtained. The cross-validated Q(cum)(2) value of the model is 0.973, indicating a good predictive ability of the model. The main factors governing log K-OA of the PCNs, chlorobenzenes, and p,p'-DDT are, in order of decreasing importance, molecular size and molecular ability of donating/accepting electrons to participate in intermolecular interactions. The intermolecular dispersive interactions play a leading role in governing log K-OA. The more chlorines in PCN and chlorobenzene molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) of the molecules leads to decreasing log K-OA values, implying possible intermolecular interactions between the molecules under study and octanol molecules. (C) 2002 Elsevier Science Ltd. All rights reserved. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine ; Technology |
| 学科主题 | Biology; Computer Science ; Interdisciplinary Applications |
| 类目[WOS] | Biology ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Life Sciences & Biomedicine - Other Topics ; Computer Science |
| 关键词[WOS] | SEMIVOLATILE ORGANIC-COMPOUNDS ; SEMIEMPIRICAL METHODS ; PCBS ; PCDD/FS ; PCNS ; OPTIMIZATION ; DESCRIPTORS ; PREDICTION ; PARAMETERS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000185633200002 |
| 公开日期 | 2010-10-13 |
| 源URL | [http://ir.ihb.ac.cn/handle/152342/9640]  |
| 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.GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Neuherberg, Germany 3.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China 5.Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany |
| 推荐引用方式 GB/T 7714 | Chen, JW,Xue, XY,Schramm, KW,et al. Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2003,27(3):165-171. |
| APA | Chen, JW,Xue, XY,Schramm, KW,Quan, M,Yang, FL,&Kettrup, A.(2003).Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT.COMPUTATIONAL BIOLOGY AND CHEMISTRY,27(3),165-171. |
| MLA | Chen, JW,et al."Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT".COMPUTATIONAL BIOLOGY AND CHEMISTRY 27.3(2003):165-171. |
入库方式： OAI收割
来源：水生生物研究所
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