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	DFT study on the bromination pattern dependence of electronic properties and their validity in quantitative structure-activity relationships of polybrominated diphenyl ethers
	Gu, C. G.1,2; Ju, X. H.3; Jiang, X.2; Wang, F.2; Yang, S. G.1; Sun, C.1
刊名	SAR AND QSAR IN ENVIRONMENTAL RESEARCH
	2009
卷号	20期号:3-4页码:287-307
关键词	polybrominated diphenyl ethers QSAR polarisability polarisability anisotropy quadrupole moment DFT
ISSN号	1062-936X
DOI	10.1080/10629360902949468
通讯作者	Gu, C. G.(gcg624@gmail.com)
英文摘要	With quantum chemical computation of density functional theory (DFT), the electronic properties including the polarisabilities, polarisability anisotropies and quadrupole moments of a total of 209 congeners of polybrominated diphenyl ethers (PBDEs) were evaluated. The electronic properties were shown to be highly dependent on the bromination pattern, i.e. their values changed sensitively with the number and sites of bromination. Being similar to the 2,3,7,8-, 1,4,6,9-chlorination of dioxins, respectively, 3,3',4,4'-, 2,2',5,5'-bromination of PBDEs can impose relatively greater effects on the electronic properties. Some of electronic properties were found to be potent in explaining the variance of toxicity, and the potency was verified by the development of quantitative structure-activity relationships (QSARs). To further improve the stability and predictability of QSARs for toxicity, two-dimensional topological indices were introduced. In QSARs, polarisability anisotropy was more significant than other polarisability tensors, indicating the implicit occurrence of dispersion interaction between the ligand and aryl hydrocarbon receptor (AhR). For PBDEs, the quadrupole moment was as significant as shown previously for dioxins. As interesting descriptors with encoded information about dispersion and electronics, the electronic properties analysed herein are helpful in obtaining a better understanding of the congener-specific toxicities of PBDEs, and are applicable and may be extended to research into the toxicology of structurally similar compounds, such as halogenated aromatics.
收录类别	SCI
WOS关键词	DIBENZO-P-DIOXINS ; FLAME RETARDANTS ; POLYCHLORINATED DIBENZOFURANS ; THERMODYNAMIC PROPERTIES ; DEVELOPMENTAL EXPOSURE ; WHIM DESCRIPTORS ; AH RECEPTOR ; IN-VITRO ; TOXICITY ; PREDICTION
WOS研究方向	Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology
WOS类目	Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology
语种	英语
出版者	TAYLOR & FRANCIS LTD
WOS记录号	WOS:000267202800006
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2558799
专题	南京土壤研究所
通讯作者	Gu, C. G.
作者单位	1.Nanjing Univ, State Key Lab Pollut Control & Resource Reuse, Sch Environm, Nanjing 210008, Peoples R China 2.Chinese Acad Sci, State Key Lab Soil & Sustainable Agr, Inst Soil Sci, Nanjing, Peoples R China 3.Nanjing Univ Sci & Technol, Dept Chem, Nanjing, Peoples R China
推荐引用方式 GB/T 7714	Gu, C. G.,Ju, X. H.,Jiang, X.,et al. DFT study on the bromination pattern dependence of electronic properties and their validity in quantitative structure-activity relationships of polybrominated diphenyl ethers[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH,2009,20(3-4):287-307.
APA	Gu, C. G.,Ju, X. H.,Jiang, X.,Wang, F.,Yang, S. G.,&Sun, C..(2009).DFT study on the bromination pattern dependence of electronic properties and their validity in quantitative structure-activity relationships of polybrominated diphenyl ethers.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,20(3-4),287-307.
MLA	Gu, C. G.,et al."DFT study on the bromination pattern dependence of electronic properties and their validity in quantitative structure-activity relationships of polybrominated diphenyl ethers".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 20.3-4(2009):287-307.

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