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

Abstract:

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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.

Info:

Periodical:

Advanced Materials Research (Volumes 356-360)

Edited by:

Hexing Li, Qunjie Xu and Daquan Zhang

Pages:

95-100

DOI:

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

Citation:

K. Xie et al., "QSPR Study on Aqueous Solubility of PCDD/Fs by Three-Dimensional Holographic Vector of Atomic Interaction Field", Advanced Materials Research, Vols. 356-360, pp. 95-100, 2012

Online since:

October 2011

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Price:

$35.00

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