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A QSPR Study on Debromination of PBDEs with CPCM Solvation Model
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 1010-1012A QSPR Study on Debromination of PBDEs with CPCM...

A QSPR Study on Debromination of PBDEs with CPCM Solvation Model

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Abstract:

The quantitative structure property relationship (QSPR) study was performed in this work to develop models to predict the normalized reaction rate constants for the reductive debromination of polybrominated diphenyl ethers (PBDEs) by zero-valent iron (ZVI). In order to consider the solvent effect, conductor-like polarizable continuum model (CPCM) was applied to optimize the geometries and obtain the molecular descriptors using the pseudopotential basis set. The prediction results with the inclusion of solvent effect are slightly better than that of the corresponding gas-phase calculations. The artificial neural network (ANN) model could be more satisfactory to predict the rate constants than the partial least squares regression (PLSR) and principal component analysis-multiple linear regression analysis (PCA-MLR) models.

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Periodical:

Advanced Materials Research (Volumes 1010-1012)

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3-9

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1010-1012.3

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Online since:

August 2014

Authors:

Ling Yun Li, Yi Miao Lin, Ji Wei Hu*

Keywords:

CPCM Solvation Model, PBDEs, QSPR, Reductive Debromination

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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