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	A quantitative structure-property relationship study on reaction rate constants for reductive debromination of polybrominated diphenyl ethers by zero-valent iron
	Hu, Jiwei ; Zhuang, Yuan ; Luo, Jin ; Wei, Xionghui
	2012
英文摘要	A quantitative structure property relationship (QSPR) study was performed in this work to develop models for predicting reaction rate constants for reductive debromination of polybrominated diphenyl ethers (PBDEs) by zero-valent iron (ZVI). Both multiple linear regression (MLR) and artificial neural network (ANN) methods were employed for QSPR studies based on the experimental kinetic data of the fourteen PBDE congeners. Both the developed MLR and ANN models could give satisfactory prediction abilities, and the performance of the ANN model seems slightly better than that of the MLR model. In addition, energy of lowest unoccupied molecular orbital (ELUMO) and total energy (TE) were found to be the two relatively important variables in the ANN model via the assessment using both the Garson's algorithm and connection weight approach. ? (2012) Trans Tech Publications, Switzerland.; EI; 0
语种	英语
DOI标识	10.4028/www.scientific.net/AMR.550-553.2668
内容类型	其他
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/412221]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hu, Jiwei,Zhuang, Yuan,Luo, Jin,et al. A quantitative structure-property relationship study on reaction rate constants for reductive debromination of polybrominated diphenyl ethers by zero-valent iron. 2012-01-01.

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