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Prediction of octanol-air partition coefficients of semivolatile organic compounds based on molecular connectivity index
Zhao, HX; Zhang, Q; Chen, JP; Xue, XY; Liang, XM
关键词Molecular Connectivity Index Octanol-air Partition Coefficient (k(Oa)) Semivolatile Organic Compounds
刊名CHEMOSPHERE
2005-06-01
DOI10.1016/j.chemosphere.2004.12.024
59期:10页:1421-1426
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Life Sciences & Biomedicine
类目[WOS]Environmental Sciences
研究领域[WOS]Environmental Sciences & Ecology
关键词[WOS]POLYBROMINATED DIPHENYL ETHERS ; CHROMATOGRAPHIC RETENTION INDEXES ; POLYCYCLIC AROMATIC-HYDROCARBONS ; SOIL SORPTION COEFFICIENTS ; POLYCHLORINATED NAPHTHALENES ; PHYSICOCHEMICAL PROPERTIES ; SPATIAL VARIATIONS ; CHEMICALS ; PCDD/FS ; DIBENZOFURANS
英文摘要A new method has been developed to describe the quantitative relationship between the octanol-air partition coefficients and molecular connectivity indexes of semivolatile organic compounds such as polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), polychlorinated naphthalenes (PCNs), polycyclic aromatic hydrocarbons (PAHs), chlorobenzenes (CBs), polybrominated diphenyl ethers (PBDEs). The stepwise multiple linear regression was used to derive six equations with correlation coefficients greater than 0.99 except for PBDEs' (0.96). The largest relative error is 4.6%, and the standard deviation is less than 1.83 log units. Compared with the data obtained from the relevant experiments, the results of prediction are very accurate. (c) 2005 Elsevier Ltd. All rights reserved.
语种英语
WOS记录号WOS:000229737900006
引用统计
被引频次:26[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139909
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China
推荐引用方式
GB/T 7714
Zhao, HX,Zhang, Q,Chen, JP,et al. Prediction of octanol-air partition coefficients of semivolatile organic compounds based on molecular connectivity index[J]. CHEMOSPHERE,2005,59(10):1421-1426.
APA Zhao, HX,Zhang, Q,Chen, JP,Xue, XY,&Liang, XM.(2005).Prediction of octanol-air partition coefficients of semivolatile organic compounds based on molecular connectivity index.CHEMOSPHERE,59(10),1421-1426.
MLA Zhao, HX,et al."Prediction of octanol-air partition coefficients of semivolatile organic compounds based on molecular connectivity index".CHEMOSPHERE 59.10(2005):1421-1426.
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