title: Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different temperatures.
abstract: Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different environmental temperatures (T) were developed. Partial least squares (PLS) regression was used for model development. A list of 18 theoretical molecular structural descriptors was screened by PLS analysis. The optimal model was selected from the one containing nine theoretical molecular descriptors and 1/T as predictor variables. The cross-validated Q(2)(cum) value for the optimal model is 0.975, indicating a good predictive ability and stability of the model. Intermolecular dispersive interactions play a leading role in governing the magnitude of logK(OA). The lower the E(LUMO) (the energy of the lowest unoccupied molecular orbital), the greater the intermolecular interactions between octanol and PCB molecules, and thus the greater the logK(OA) values.
authors.affiliation: School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, PR China. jwchen@gsf.de
authors.forename: J W
authors.initials: JW
authors.lastname: Chen
authors.forename: T
authors.initials: T
authors.lastname: Harner
authors.forename: P
authors.initials: P
authors.lastname: Yang
authors.forename: X
authors.initials: X
authors.lastname: Quan
authors.forename: S
authors.initials: S
authors.lastname: Chen
authors.forename: K-W
authors.initials: KW
authors.lastname: Schramm
authors.forename: A
authors.initials: A
authors.lastname: Kettrup
mesh_terms: D004785:Environmental Pollutants; D004987:Ethers; D005411:Flame Retardants; D005544:Forecasting; D008956:Models, Chemical; D000442:Octanols / Q000737:chemistry; D011075:Polybrominated Biphenyls / Q000737:chemistry*; D013696:Temperature; D014835:Volatilization
chemical_list: D004785:Environmental Pollutants; D004987:Ethers; D005411:Flame Retardants; D000442:Octanols; D011075:Polybrominated Biphenyls