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Estimation of n-OctanolWater Partition Coefficients (log KOW) of Polychlorinated Biphenyls by Using Quantum Chemical Descriptors and Partial Least Squares
Joint Authors
Yang, Xing-Jian
Tao, Xue-Qin
Dang, Zhi
Lu, Gui-Ning
Xue, Xiu-Ling
Zhang, Fang-Li
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-09-22
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
The n-octanol/water partition coefficient (log KOW) is a useful parameter for the assessment of the environmental fate and impact of xenobiotic trace contaminants.
Quantitative structure-activity relationship (QSAR) model for log KOW of polychlorinated biphenyls (PCBs) was analyzed by using the density functional theory at B3LYP/6-31G(d) level and the partial least squares (PLS) method with an optimizing procedure.
A PLS model with reasonably good coefficient (R2=0.992) and cross-validation test (Q2cum=0.988) values was obtained.
All the predicted values are within the range of ±0.3 log unit from the observed values.
The log KOW values of 7 PCBs in the test set predicted by the model are very close to those observed, indicating that this model has high fitting precision and good predictability.
The PLS analysis showed that PCBs with larger electronic spatial extent and lower molecular total energy values tend to be more hydrophobic and lipophilic.
American Psychological Association (APA)
Zhang, Fang-Li& Yang, Xing-Jian& Xue, Xiu-Ling& Tao, Xue-Qin& Lu, Gui-Ning& Dang, Zhi. 2013. Estimation of n-OctanolWater Partition Coefficients (log KOW) of Polychlorinated Biphenyls by Using Quantum Chemical Descriptors and Partial Least Squares. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-494942
Modern Language Association (MLA)
Zhang, Fang-Li…[et al.]. Estimation of n-OctanolWater Partition Coefficients (log KOW) of Polychlorinated Biphenyls by Using Quantum Chemical Descriptors and Partial Least Squares. Journal of Chemistry No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-494942
American Medical Association (AMA)
Zhang, Fang-Li& Yang, Xing-Jian& Xue, Xiu-Ling& Tao, Xue-Qin& Lu, Gui-Ning& Dang, Zhi. Estimation of n-OctanolWater Partition Coefficients (log KOW) of Polychlorinated Biphenyls by Using Quantum Chemical Descriptors and Partial Least Squares. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-494942
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-494942