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Open Access Green as soon as Postprint is submitted to ZB.
Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different temperatures.
Chemosphere 51, 577-584 (2003)
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 crossvalidated Q(cum)(2) 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.
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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
Octanol-air partition coefficient; PBDE; Temperature; PLS; Theoretical molecular structural descriptors
ISSN (print) / ISBN
0045-6535
e-ISSN
1879-1298
Journal
Chemosphere
Quellenangaben
Volume: 51,
Issue: 7,
Pages: 577-584
Publisher
Elsevier
Publishing Place
Kidlington, Oxford
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Ecological Chemistry (IOEC)