QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments
文献类型：期刊论文
| 作者 | Gu, Chenggang; Jiang, Xin; Ju, Xuehai; Yu, Guifen; Bian, Yongrong |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 2007-04-01 |
| 卷号 | 67期号:7页码:1325-1334 |
| 关键词 | PCDFs binding affinities induction potencies polarizability anisotropy QSAR DFT-B3LYP |
| ISSN号 | 0045-6535 |
| DOI | 10.1016/j.chemosphere.2006.10.057 |
| 通讯作者 | Jiang, Xin(jiangxin@issas.ac.cn) |
| 英文摘要 | DFT-B3LYP method with 6-31G** basis set was employed to fully optimize the electronic structures of 135 polychlorinated dibenzofurans and parent compound, namely dibenzofuran. It was demonstrated that polarizability anisotropy and mean polarizability could change sensitively and systematically with chlorine number and substitution pattern. And new quantitative structure-activity relationships (QSARs) focused on the binding affinities of aryl hydrocarbon receptor (AhR), aryl hydrocarbon hydroxylase (AHH) and 7-ethoxyresorufin O-deethylase (EROD) induction potencies of PCDFs were developed. It was concluded that polarizability anisotropy in conjunction with hyperpolarizabilties and hyper-order electric moments, e.g. octupole moments could well interpret the variation of toxicity of different congeners and dispersion interaction should be the leading form among various interactions. Although the terms of hyperpolarizabilities and hyper-order electric moments were not the same significant ones as polarizability anisotropy, the long-range interactions characterized by them should not be ignored in explaining the toxicity. (c) 2006 Elsevier Ltd. All rights reserved. |
| 收录类别 | SCI |
| WOS关键词 | AH RECEPTOR-BINDING ; ARYL-HYDROCARBON HYDROXYLASE ; P-DIOXINS ; AROMATIC XENOBIOTICS ; NEURAL-NETWORKS ; BIPHENYLS PCBS ; MODEL ; PCDFS ; INDUCTION ; DENSITY |
| WOS研究方向 | Environmental Sciences & Ecology |
| WOS类目 | Environmental Sciences |
| 语种 | 英语 |
| WOS记录号 | WOS:000245529100008 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2558642 |
| 专题 | 南京土壤研究所 |
| 通讯作者 | Jiang, Xin |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Soil & Sustainable Agr, Nanjing Inst Soil Sci, Nanjing 210008, Peoples R China 2.Nanjing Univ Sci & Technol, Dept Chem, Nanjing 210094, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gu, Chenggang,Jiang, Xin,Ju, Xuehai,et al. QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments[J]. CHEMOSPHERE,2007,67(7):1325-1334. |
| APA | Gu, Chenggang,Jiang, Xin,Ju, Xuehai,Yu, Guifen,&Bian, Yongrong.(2007).QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments.CHEMOSPHERE,67(7),1325-1334. |
| MLA | Gu, Chenggang,et al."QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments".CHEMOSPHERE 67.7(2007):1325-1334. |
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来源：南京土壤研究所
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