QSPR Study on Aqueous Solubility of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

Kun Xie; Shu Qiao; Chuan Fu; Cong Cheng

doi:10.4028/www.scientific.net/AMR.356-360.95

Paper Titles

The Characteristic Research of Two Kinds of Block Polymer
p.74

Study on the Treatment of Cold Rolling Wastewater by Using Bio-Fluidized Bed
p.78

QSPR Study on n-Octanol/Water Partition Coefficient of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field
p.83

Estimation of Solid Vapor Pressure of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field
p.89

QSPR Study on Aqueous Solubility of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field
p.95

Human Interference of the Soil Nematodes Community and Flora Influence
p.101

Hypochlorous and Urea Modifications on Carbon Fiber Surface and Effects on Microorganism Immobilization
p.106

Research the Relationship between the RNA Structure and Thermal Stability by Quantitative Analysis
p.110

Heavy Metal Pollution of Soil around the Gangue Hill: A Case Study from Zhuxiangzhuang Coal Mine, Northern Anhui Province, China
p.114

HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 356-360QSPR Study on Aqueous Solubility of PCDD/Fs by...

QSPR Study on Aqueous Solubility of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field

Abstract:

A quantitative structure property relationship (QSPR) model is established for estimating aqueous solubility (log SW) of PCDD/Fs. Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures, the correlation between the 3D-HoVAIF descriptors of PCDD/Fs and aqueous solubility (log SW) was established by partial least square (PLS) regression. The predictive power of the model was validated by leave-one-out cross-validated analysis. Moreover, the estimated values have been presented for those PCDD/Fs which are lack of experimentally data by the optimum model.

You might also be interested in these eBooks

Progress in Environmental Science and Engineering (ICEESD)

View Preview

Info:

Periodical:

Advanced Materials Research (Volumes 356-360)

Pages:

95-100

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.356-360.95

Citation:

Cite this paper

Online since:

October 2011

Authors:

Kun Xie, Shu Qiao, Chuan Fu, Cong Cheng

Keywords:

3D-HoVAIF, Aqueous Solubility, PCDD/Fs, Quantitative Structure-Property Relationship (QSPR)

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] L. Kjeller, K.C. Jones, A.E.J. Ton and C. Rappe: Environ. Sci. Technol. Vol. 30 (1996), p.1398 –1403.

Google Scholar

[2] a) S.O. Kudlak, E. Shibata and T. Nakamura: J. Chem. Eng. Data Vol. 52 (2007), p.1824–1829. b) Y.J. Kim and D.H. Lee: J. Hazard. Mater. Vol. B91 (2002), p.113–127.

Google Scholar

[3] G.Y. Yang, X.C. Zhang, Z.Y. Wang et. al. : J. Mol. Struct. Vol.766 (2006), p.25–33.

Google Scholar

[4] G.Y. Yang, J. Yu, Z.Y. Wang et. al. : QSAR Comb. Sci. Vol. 26 (2007), p.352–357.

Google Scholar

[5] P. Rulle: Chemosphere Vol. 40 (2000), p.457–512.

Google Scholar

[6] Y. Yan, J.W. Chen, X. Quan et. al. : Acta Sci. Circum. Vol. 21 (2001), p.286–290 (in Chinese)..

Google Scholar

[7] a) Peng Zhou, Feifei Tian, Zhiliang Li: Chemometr. Intell. Lab. Vol. 87(2007), p.88–94. b) JianboTong, Shuling Liu: QSAR Comb. Sci. Vol.27(2008), p.330–337.

Google Scholar

[8] Michael Levitt: J. Mol. Biol. Vol. 170(1983), p.723–764.

Google Scholar

[9] M. Levitt, M. F. Perutz: J Mol. Biol. Vol. 201(1988), p.751–754.

Google Scholar

[10] M. Hahn: J. Med. Chem. Vol. 38 (1995), p.2080–2090.

Google Scholar

[11] Kellogg G E, Semus S F, Abraham D J. J. Comput .Aided Mol. Des. 1991, 5: 545–552.

Google Scholar

[12] W. Hasel, T. F. Hendrikson, W. C. Still, Tetrahedron Computer Methodology1, Vol.1 (1988), p.103–116.

Google Scholar

[13] J. Pei, Q. Wang, J. Zhou, L. Lai, Proteins. Vol. 57 (2004), p.651–664.

Google Scholar

[14] Paul Ruelle, Unich W. Kesslring: Chemosphere, Vol. 34(1997), pp.275-298.

Google Scholar

[15] L. Jiao and H. Li: Chemometr. Intell. Lab. Vol. 103(2010), pp.90-95

Google Scholar