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Zhu, X.H.* ; Ding, G.H.* ; Levy, W. ; Jakobi, G. ; Offenthaler, I.* ; Moche, W.* ; Weiss, P.* ; Schramm, K.-W.

QSPR study about sampling rates of semipermeable membrane devices for monitoring of organochlorine pesticides in Alps air.

Chin. Sci. Bull. 56, 1884-1889 (2011)
DOI
Open Access Green as soon as Postprint is submitted to ZB.
Organochlorine pesticides (OCP) were monitored at the Weissfluhjoch site (Switzerland) and the top of Mt. Sonnblick (Austria) with a low volume active air sampler and semipermeable membrane devices (SPMD). The air sampling rates (R (air)) of the SPMD for OCP were calculated. Statistical tests showed that there was no significant difference between R (air) at the two different sampling sites. Quantitative structure-property relationship (QSPR) models of the R (air) of the SPMD were developed for OCP using partial least square (PLS) regression. Quantum chemical descriptors computed by the semi-empirical PM6 method were used as predictor variables. The cumulative variance of the dependent variable explained by the PLS components and determined by cross-validation (Q (2) (cum)) was > 0.818 for each optimal model. This indicates that the model has good predictive ability and robustness. The R (air) of the SPMD for OCP is related to the total energy, the van der Waals area and the total dipole moment of the OCP molecules. The main factors governing R (air) values of OCP are intermolecular interactions and the energy required for cavity-formation in dissolution of OCP into triolein of the SPMD. The linear correlation coefficient between predicted and experimental values were all > 0.921.
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Publication type Article: Journal article
Document type Scientific Article
Corresponding Author
Keywords air sampling rate; semipermeable membrane device; organochlorine pesticides; quantitative structure-property relationship
ISSN (print) / ISBN 1001-6538
e-ISSN 1861-9541
Journal Chinese Science Bulletin = Kexue-tongbao
Quellenangaben Volume: 56, Issue: 18, Pages: 1884-1889 Article Number: , Supplement: ,
Publisher Chinese Acad. of Sciences
Non-patent literature Publications
Reviewing status Peer reviewed
Institute(s) Institute of Ecological Chemistry (IOEC)
Cooperation Group Comprehensive Molecular Analytics (CMA)