Article

Determination and prediction of octanol-air partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers.

Key Laboratory of Industrial Ecology and Environmental Engineering, MOE, Dalian University of Technology, Dalian 116024, China.
Chemosphere (impact factor: 3.21). 07/2010; 80(6):660-4. DOI:10.1016/j.chemosphere.2010.04.051 pp.660-4
Source: PubMed

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 (298.15K), 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(OA)U) 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 logK(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 0.937. 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).

0 0
 · 
0 Bookmarks
 · 
22 Views
Data provided are for informational purposes only. Although carefully collected, accuracy cannot be guaranteed. The impact factor represents a rough estimation of the journal's impact factor and does not reflect the actual current impact factor. Publisher conditions are provided by RoMEO. Differing provisions from the publisher's actual policy or licence agreement may be applicable.

Keywords

10 methoxylated polybrominated diphenyl ethers
 
16 fundamental quantum chemical descriptors computed
 
19 hydroxylated polybrominated diphenyl ethers
 
29 OH/MeO-PBDE congeners
 
gas chromatographic retention time technique
 
hexabrominated OH/MeO-PBDEs
 
log K(OA)
 
logK(OA)
 
lowest unoccupied molecular orbital
 
molecular weight
 
monobrominated OH/MeO-PBDEs
 
Mw
 
octanol-air partition coefficient
 
OH/MeO-PBDE congeners
 
partial least-squares
 
phase change
 
PM3 Hamiltonian
 
statistically quantitative structure-property relationship
 

Hongxia Zhao