Abstract：
: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.
journal_name
Chemospherejournal_title
Chemosphereauthors
Gu C,Jiang X,Ju X,Yu G,Bian Ydoi
10.1016/j.chemosphere.2006.10.057subject
Has Abstractpub_date
2007-04-01 00:00:00pages
1325-34issue
7eissn
0045-6535issn
1879-1298pii
S0045-6535(06)01385-3journal_volume
67pub_type
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