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Modeling and predicting pKa values of mono-hydroxylated polychlorinated biphenyls (HO-PCBs) and polybrominated diphenyl ethers (HO-PBDEs) by local molecular descriptors

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Date of Publication : 2015-01-01

Journal : Chemosphere

Affiliation of Author(s) : 林红军

Document Type : 期刊

Volume : Vol.138

Page Number : 829-836

Key Words : Hydroxylated polychlorinated biphenyls;Hydroxylated polybrominated diphenyl ethers;Dissociation constant;pKa;HF/6-31G∗ ∗ Local molecular parameters

Abstract : Hydroxylated polychlorinated biphenyls (HO-PCBs) and polybrominated diphenyl ethers (HO-PBDEs) are attracting considerable concerns because of their multiple endocrine-disrupting effects and wide existence in environment and organisms. The hydroxyl groups

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