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学科主题: Environmental Sciences
题名: Quantitative relationship between chromatographic retentions and molecular structures of polychlorinated dibenzo-p-dioxins (PCDDs)
作者: Liang, X; Wang, W; Wu, W; Schramm, KW; Henkelmann, B; Kettrup, A
通讯作者: Liang, X, Chinese Acad Sci, Dalian Inst Chem Phys, 161 Zhongshan Rd, Dalian 116011, Peoples R China
关键词: quantitative relationship ; gas chromatography ; PCDDs ; chromatographic retention ; descriptors
刊名: CHEMOSPHERE
发表日期: 2000-09-01
卷: 41, 期:6, 页:923-929
收录类别: SCI
文章类型: Article
部门归属: Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China; Chinese Acad Sci, Inst Hydrobiol, Wuhan 430072, Peoples R China; GSF Forschungszentrum Umwelt & Gesundheit, Inst Okol Chem, D-85764 Oberschleissheim, Germany
WOS标题词: Science & Technology ; Life Sciences & Biomedicine
类目[WOS]: Environmental Sciences
研究领域[WOS]: Environmental Sciences & Ecology
摘要: A new approach to study the quantitative relationships between chromatographic retentions and molecular structures of polychlorinated dibenzo-p-dioxins (PCDDs) is described. The retention equations of PCDDs log k' = A + B/T in gas chromatography (GC) are used to evaluate the properties of the regression coefficients A and B, which have been widely accepted as highly reliable chromatographic retentions. The quantitative relationships between the A, B values and the molecular structures are found. The molecular descriptors given for the first time in this article are very effective. As a result, the regression equations are derived with correlation coefficients greater than 0.9995. The A, B values of PCDDs with no standards available have been predicted according to these relationships. They are very useful in chromatographic identification. The retention times of all PCDDs can be conveniently predicted at any temperature program. Compared with the data obtained from the relevant experiments, the results of prediction are very accurate. (C) 2000 Elsevier Science Ltd. All rights reserved.
英文摘要: A new approach to study the quantitative relationships between chromatographic retentions and molecular structures of polychlorinated dibenzo-p-dioxins (PCDDs) is described. The retention equations of PCDDs log k' = A + B/T in gas chromatography (GC) are used to evaluate the properties of the regression coefficients A and B, which have been widely accepted as highly reliable chromatographic retentions. The quantitative relationships between the A, B values and the molecular structures are found. The molecular descriptors given for the first time in this article are very effective. As a result, the regression equations are derived with correlation coefficients greater than 0.9995. The A, B values of PCDDs with no standards available have been predicted according to these relationships. They are very useful in chromatographic identification. The retention times of all PCDDs can be conveniently predicted at any temperature program. Compared with the data obtained from the relevant experiments, the results of prediction are very accurate. (C) 2000 Elsevier Science Ltd. All rights reserved.
关键词[WOS]: COMPUTER-ASSISTED PREDICTION ; ENVIRONMENTAL-SAMPLES ; GAS-CHROMATOGRAPHY ; SURFICIAL SEDIMENTS ; ELECTRON-CAPTURE ; NEWARK BAY ; NEW-JERSEY ; IDENTIFICATION ; BIPHENYLS ; INDEXES
语种: 英语
WOS记录号: WOS:000087248300017
ISSN号: 0045-6535
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.ihb.ac.cn/handle/152342/10128
Appears in Collections:中科院水生所知识产出(2009年前)_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China
2.Chinese Acad Sci, Inst Hydrobiol, Wuhan 430072, Peoples R China
3.GSF Forschungszentrum Umwelt & Gesundheit, Inst Okol Chem, D-85764 Oberschleissheim, Germany

Recommended Citation:
X. Liang; W. Wang; W. Wu; K.-W. Schramm; B. Henkelmann; A. Kettrup.Quantitative relationship between chromatographic retentions and molecular structures of polychlorinated dibenzo-p-dioxins (PCDDs),CHEMOSPHERE,2000,41(6):923-929
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