A Quantitative Structure-Property Relationship Study on Photodegradation of Polybrominated Diphenyl Ethers

Li Ya Fu; Jin Luo; Ji Wei Hu

doi:10.4028/www.scientific.net/AMR.546-547.48

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 546-547A Quantitative Structure-Property Relationship...

A Quantitative Structure-Property Relationship Study on Photodegradation of Polybrominated Diphenyl Ethers

Abstract:

Quantitative structure-property relationship (QSPR) models were developed in the present work for photodegradation rate constants (kp) of fifteen individual polybrominated diphenyl ethers (PBDEs) in methanol/water (8:2) by UV light in the sunlight region. The molecular descriptors used in the QSPR models were calculated by the two semi-empirical quantum mechanical methods, RM1 and PM6, respectively. Both multiple linear regression (MLR) and artificialneural network (ANN) were applied in this study. The statistic qualities of the MLR models based on the molecular parameters obtained by RM1 and PM6 calculations were both good with the R values of 0.987 and 0.990, respectively. The QSPR model built by the ANN method with the molecular parameters calculated with PM6 is slightly better than that with RM1.

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Periodical:

Advanced Materials Research (Volumes 546-547)

Pages:

48-53

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.546-547.48

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Online since:

July 2012

Authors:

Li Ya Fu, Jin Luo, Ji Wei Hu

Keywords:

Artificial Neural Network (ANN), MLR, PBDEs, Photodegradation, PM6, QSPR, RM1

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