QSBR study of substituted phenols and benzoic acids

The biodegradability of 30 substituted phenols and benzoic acids was determined by BOD technique. The molecular weight (MW), heat of formation (Hf) and the energy of the highest occupied molecular orbital (EHOMO) of the studied compounds were calculated by the quantum chemical method MOPAC6.0-AM1. The quantitative structure-biodegradability relationships (QSBRs) were developed by the linear regression method and neural network approach, respectively. It has been shown that the neural network method is able to provide a superior fit to the training set data and test se t data and produce a lower prediction error than the linear regression method.

作 者： LU Guang-hua WANG Chao YUAN Xing ZHAO Yuan-hui   作者單位： LU Guang-hua,WANG Chao(College of Water Resources and Environment, Hohai University, Nanjing 210098, China)

YUAN Xing,ZHAO Yuan-hui(Department of Environmental Science, Northeast Normal University, Changchun 130024, China) 

刊 名： 環(huán)境科學學報(英文版)  ISTIC SCI 英文刊名： JOURNAL OF ENVIRONMENTAL SCIENCES  年，卷(期)： 2003 15(1)  分類號： X131.2  關鍵詞： BOD   regression   artificial neural network   prediction  

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