DFT study on the bromination pattern dependence of electronic properties and their validity in quantitative structure-activity relationships of polybrominated diphenyl ethers
文献类型：期刊论文
| 作者 | 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
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000267202800006 |
| 出版者 | TAYLOR & FRANCIS LTD |
| URI标识 | http://www.irgrid.ac.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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来源：南京土壤研究所
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