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《环境科学学报(英文版)》 2003-01
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QSBR study of substituted phenols and benzoic acids

LU Guang hua 1, WANG Chao 1, YUAN Xing 2, ZHAO Yuan hui 2 (1. College of Environmental Science and Engineering, Hohai University, Nanjing 210098, China. ; 2. Department of Environmental Science, Northeast Normal University, Changchun 130024, Chi  
The biodegradability of 30 substituted phenols and benzoic acids was determined by BOD technique. The molecular weight ( M W), heat of formation ( H f) and the energy of the highest occupied molecular orbital ( E HOMO ) 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 set data and produce a lower prediction error than the linear regression method.
【Fund】: TheNationalNaturalScienceFoundationofChina (No .2 98770 0 4 )andtheScienceInnovationFoundationofHohaiUniversity (No .10 4 3 4 0 110 0 )
【CateGory Index】: X131.2
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【References】
Chinese Journal Full-text Database 1 Hits
1 FENG Chang-jun1,DU Xi-hua1,MU Lai-long2(1.School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China;2.School of Chemistry and Chemical Engineering,Xuzhou Normal University,Xuzhou 221116,China);Prediction of Biodegradability of Substituted Phenols and Benzoic Acids with Novel Molecular Connectivity Index and Artificial Neural Network[J];Journal of Nanjing University of Science and Technology(Natural Science);2009-05
【Co-references】
Chinese Journal Full-text Database 8 Hits
1 QIN Zheng-long, FENG Chang-jun(Department of Chemistry, Xuzhou Normal University, Xuzhou 221116);QSAR Study on Bioactivity of Substituted Phenols[J];Environmental Science & Technology;2006-05
2 GU Cheng-gang,JIANG Xin,BIAN Yong-rong,YU Gui-fen(State Key Laboratory of Soil and Sustainable Agriculture,Institute of Soil Science,Chinese Academy of Sciences,Nanjing 210008,China);QSPR Study on the Lipid-Water Partition Coefficients of Dioxins Based on DFT[J];Environmental Science;2008-05
3 Qu Fuping Zhang Xiaojian He Miao Gu Xiasheng (Dept.of Environmental Science and Engineering,Tsinghua University,Beijing 100084 E mail:fpqu @ hotmail.com);Quantitative Structure Biodegradability for Chlorinated Aromatic Compounds[J];CHINESE JOURNAL OF ENVIROMENTAL SCIENCE;1998-06
4 ZHAO Yuanhui, YANG Shaogui\ (Department of Environmental Science Northeast Normal University, Changchun 130024);Quantitative relationships between the structure and biodegradability of substituted benzenes in the Songhua River[J];Acta Scientiae Circumstantiae;2002-01
5 Huang Jun Yu Gang Wang Yilei Wu Guoshi (Department of Environmental Science and Engineering, Department of Chemistry,Tsinghua University,Beijing 100084);Predicting Ah Receptor Binding Data of PCDFs Using Quantum Chemical Method (1)——Artificial Neural Network Approach[J];Journal of Nanjing University of Science and Technology;2003-06
6 CHEN Yan(Department of Chemistry,Xuzhou Education College,Xuzhou 221006,China);Novel Molecular Bond Connectivity Index and Its Application[J];Journal of Nanjing University of Science and Technology;2005-05
7 DU Xi-hua(Department of Chemistry,Xuzhou Education College,Xuzhou 221006,China);Topological Research of Group Distance Parameter and Connectivity Index to Refractive Index of Alkanes[J];Journal of Nanjing University of Science and Technology(Natural Science);2006-01
8 FENG Chang-Jun1,* MU Lai-Long2 YNAG Wei-Hua2 CAI Ke-Ying1 (1School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, Jiangsu Province, P. R. China; 2School of Chemistry and Chemical Engineering, Xuzhou Normal University, Xuzhou 221116, Jiangsu Province, P. R. China);A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants[J];Acta Physico-Chimica Sinica;2008-06
【Secondary References】
Chinese Journal Full-text Database 1 Hits
1 FENG Chang-jun,LIU Chang-ning,and LI Ming-jian School of Chemistry and Chemical Engineering Xuzhou Engineering Research Center of Biofuel Xuzhou Institute of Technology Xuzhou 221008 P.R.China;Topological model for inhibition of substituted aromatic compounds to the germination rate of cucumis sativus seed[J];Journal of Shenzhen University Science and Engineering;2010-02
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