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Yang, P.* ; Chen, J.* ; Chen, S.* ; Yuan, X.* ; Schramm, K.-W. ; Kettrup, A.

QSPR models for physicochemical properties of polychlorinated diphenyl ethers.

Sci. Total Environ. 305, 65-76 (2003)
DOI
Partial least squares regression together with 17 theoretical molecular structural descriptors was successfully used to develop QSPR models on sub-cooled liquid vapor pressures (P-L), n-octanol/water partition coefficients (K-OW) and sub-cooled liquid water solubilities (S-W,S-L) of polychlorinated diphenyl ethers (PCDEs). Only a few theoretical molecular descriptors were included in the QSPR models, including average molecular polarizability, molecular weight, total energy and standard heat of formation, which implies that intermolecular dispersive forces play an important role in governing the magnitude of P-L and K-OW. The models were tested as acceptable for prediction of P-L and K-OW by validation set. The consistency between observed and predicted values for P-L is the best, followed by K-OW and S-W,S-L. The Q(cum)(2) values of the PLS models obtained are higher than 0.95, indicating high robustness of the models. Since P-L, K-OW and S-W,S-L values for many PCDE congeners are not available, the developed models can be used for estimation.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Korrespondenzautor
Schlagwörter QSPR; PCDEs; Physico-chemical properties; PM3; PLS
ISSN (print) / ISBN 0048-9697
e-ISSN 1879-1026
Zeitschrift Science of the Total Environment, The
Quellenangaben Band: 305, Heft: 1-3, Seiten: 65-76 Artikelnummer: , Supplement: ,
Verlag Elsevier
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Ecological Chemistry (IOEC)