Title of Paper:Determination and prediction of octanol-air partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers

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Date of Publication:2010-07-01

Journal:CHEMOSPHERE

Included Journals:SCIE、EI、PubMed

Volume:80

Issue:6

Page Number:660-664

ISSN No.:0045-6535

Key Words:Hydroxylated PBDEs; Methoxylated PBDEs; Octanol-air partition coefficient; Gas chromatography; QSPR

Abstract:The octanol-air partition coefficient (K-OA) of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) and 10 methoxylated polybrominated diphenyl ethers (MeO-PBDEs) were measured as a function of temperature using a gas chromatographic retention time technique At room temperature (298.15 K), log K-OA ranged from 8 30 for monobrominated OH/MeO-PBDEs to 13 29 for hexabrominated OH/MeO-PBDEs. The internal energies of phase change from octanol to air (Delta U-OA) for 29 OH/MeO-PBDE congeners ranged from 72 to 126 kJ mol(-1) Using partial least-squares (PLS) analysis, a statistically quantitative structure-property relationship (QSPR) model for log K-OA of OH/MeO-PBDE congeners was developed based on the 16 fundamental quantum chemical descriptors computed by PM3 Hamiltonian. for which the Q(cum)(2), was about 0937. The molecular weight (Mw) and energy of the lowest unoccupied molecular orbital (E-LUMO) were found to be main factors governing the log K-OA (C) 2010 Elsevier Ltd All rights reserved