QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments
QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments
复制标题
通过 DFT 计算的极化率、超极化率和超阶电矩描述符对多氯二苯并呋喃的毒性进行 QSAR
DOI：
10.1016/j.chemosphere.2006.10.057
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发表时间：
2007-04-01
期刊：
影响因子：
8.8
通讯作者：
Bian, Yongrong
中科院分区：
文献类型：
--
作者：
Gu, Chenggang;Jiang, Xin;Bian, Yongrong
采用密度泛函理论（DFT）的B3 LYP方法，在6- 31 G ** 基组下，对135个多氯代二苯并呋喃及其母体化合物二苯并呋喃的电子结构进行了全优化.结果表明，极化率各向异性和平均极化率随氯原子数和取代方式的变化具有敏感性和系统性。建立了多氯代二苯并呋喃与芳烃受体（AhR）、芳烃羟化酶（AHH）和7-乙氧基试卤灵O-脱乙基酶（EROD）结合的定量构效关系（QSAR）。结果表明，极化率各向异性与超极化率和超电矩（如八极矩）的结合能很好地解释不同同系物毒性的变化，弥散作用应是各种相互作用的主导形式。虽然超极化率和超序电矩项与极化率各向异性项的意义不同，但它们所表征的长程相互作用在解释毒性时不可忽略。(c)2006爱思唯尔有限公司保留所有权利。
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.