Prediction of octanol-air partition coefficients of semivolatile organic compounds based on molecular connectivity index

	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
刊名	chemosphere
	2005-06-01
卷号	59 期号:10 页码:1421-1426
关键词	molecular connectivity index octanol-air partition coefficient (K(OA)) semivolatile organic compounds
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000229737900006
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139909]
专题	大连化学物理研究所_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.