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《Journal of Petrochemical Universities》 2012-05
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Prediction of the Aerobic Biodegradability of Chlorinated Aromatic Compounds Using QSBR

LIU Chang-ning,FENG Chang-jun(School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou Jiangsu 221111,P.R.China)  
The molecular electronegativity distance vector(MD) of chlorinated aromatic molecules were calculated based on the molecular topological theory.The optimal two-parameter(M25,M21) QSAR model of aerobic biodegradability(Km,dm-3·(μmol·h)-1)for 12 above compounds was set up by leaps-and-bounds regression(LBR).The traditional correlation coefficient(R2) and the cross-validation correlation coefficient(R2cv) of leave-one-out(LOO) are 0.950 and 0.902,respectively.The result demonstrates that the model is better reliable and has good predictive ability from the point of view of statistics.Form the two parameters(M25,M21) of the model,it can be seen that the molecular structure characteristics of two-dimensional(such as the structural fragment —OH,—C—,—Cl)are the decisive factors to affect the aerobic biodegradability.
【Fund】: 国家自然科学基金(21075138);; 徐州市科技局基金(XZZD1104);; 贾汪区科技局基金(XM10A05)
【CateGory Index】: X703
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Chinese Journal Full-text Database 10 Hits
1 ZHANG Ya-hui~1,LIU Zheng-tao~1,LIU Shu-shen~2,WANG Yi-zhe~1,QIN Li-tang~21.State Environmental Protection Key laboratory of Ecological Effect and Risk Assessment of Chemicals,Chinese Research Academy of Environmental Sciences,Beijing 100012,China2.Key Laboratory of Yangtze River Water Environment,Ministry of Education,College of Environmental Science and Engineering,Tongji University,Shanghai 200092,China;Prediction of Algal Toxicity of Substituted Aromatic Hydrocarbon Chemicals by MEDV Descriptors[J];Research of Environmental Sciences;2009-07
2 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
3 Lu Guanghua, Zhao Yuanhui, Tang Jie;Progress in the Biodegradability and Structure-Biodegradability Relationship of Organic Chemicals[J];Chemistry;2002-02
4 Mao Liang,Gao Shixiang~*,Zhang Aiqian,Wang Liansheng(State Key Laboratory of Pollution Control and Resource Reuse,School of the Environment,Nanjing University,Nanjing 210093);Application of Electrotopological State Indices to Predicting Physical Chemical Properties and Toxicological Properties of Organic Contaminants[J];Chemistry;2008-02
5 FENG,Chang-Jun,a MU,Lai-Longb YANG,Wei-Huab CAI,Ke-Yinga(a School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology, Xuzhou 221008)(b School of Chemistry & Chemical Engineering,Xuzhou Normal University,Xuzhou 221116);Research on the Bioconcentration Factors of Organic Pollutants with Topological Indices and Artificial Neural Network[J];Acta Chimica Sinica;2008-19
6 Zhang,Ji,a Shen,Pengb Lu,Taoc Yu,Dannia Li,Huib Yang,Guozhongb(a Department of Physical Chemistry,China Pharmaceutical University,Nanjing 210009)(b School of Pharmacy,China Pharmaceutical University,Nanjing 210009)(c Department of Organic Chemistry,China Pharmaceutical University,Nanjing 210009);Theoretical Studies on Quantitative Structure-Activity Relationship and Structural Modification for the Inhibition of MMP-9 by Flavonoids[J];Acta Chimica Sinica;2011-04
7 Feng,Changjun(School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221111);Theoretical Studies on Quantitative Structure-Activity Relationship and Structural Modification for 3-Substituted Sulfur-5-(2-Hydroxyphenyl)-4H-1,2,4-Triazole Compounds[J];Acta Chimica Sinica;2012-04
8 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
9 FENG Chang-jun(1.School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China; 2.Xuzhou Engineering Research Center of Biofuel,Xuzhou 221008,China);Biodegradability Prediction of Pesticides in Tea Plant Using Molecular Electronegativity Distance Vector[J];Journal of Nanjing University of Science and Technology;2011-05
10 FENG Chang-jun1, TANG Zi-qiang1, YANG Wei-hua2, MU Lai-long2 (1. School of Chemistry & Chemical Engineering, Xuzhou Institute of Technology, Xuzhou Jiangsu 221008, P. R. China; 2. School of Chemistry & Chemical Engineering,Xuzhou Normal University, Xuzhou Jiangsu 221116, P. R. China);Prediction of Bioconcentration Factors of Nonionic Organic Compounds in Fish[J];Journal of Petrochemical Universities;2009-01
Chinese Journal Full-text Database 10 Hits
1 ZHAO Lan-Lan, XI Yi-Long* , HUANG Lin, ZHA Chun-WangCollege of Life Sciences, Anhui Normal University; Provincial Key Laboratory of Biotic Environment & Ecological Safety in Anhui, Wuhu 241000, Anhui, China;Effects of phthalate acid esters on population growth and sexual reproduction of rotifers Brachionus calyciflorus[J];Acta Zoologica Sinica;2007-02
3 HuBin,Duan Changqun,Li Qin,Liang Xiaofeng (Department of biology,Yunnan University,Kunming 650091);Mutagenic Effect of the Water Quality of Panlongjiang River in Kunming[J];CHONGQING ENVIRONMENTAL SCIENCE;1997-06
4 Zhang Litao Sun Hongjie (Environment and Resources Institute of Dalian Nationalities University,Dalian 116600,China);Research Progress in PAHs Preparation Technology[J];Contemporary Eco-Agriculture;2012-Z1
5 ZHANG Da-zheng 1 ,CHEN Hong-han 1 ,LI Hai-ming 1,2 ,ZOU Sheng-zhang 1 ,LIU Li-cai 1(1.China University of Geosciences,Beijing100083,China2.Taiyu an University of Technology,Taiyuan030024,Shanxi,China);Halogenated hydrocarbon contaminants in shallow groundwater[J];Chinese Geology;2002-03
6 GU Ning (Department of Chemistry, Hebei Normal University, Shijiazhuang 0500162,China );On the Study of the Polluted Rule of Minim Organic Matter in Water Circumstance in Shijiazhuang[J];Geography and Territorial Research;2002-02
7 DENG Dong-fu,YAN Yu-Lian,XIE Xiao-Jun(School of Life Sciences,Institute of Hydrobiology and Water Environment,Southwest China University,Chongqing 400715,China);The contents of six components in phthalic acid esters in the fishes from the Zhuyang section of the Yangtze River and the Fushun section of the Tuo River[J];Freshwater Fisheries;2012-02
8 HE Xiang-lai,WANG Han-dong,YUAN Yan,WANG Zong-yuan,TANG Na,YANG Chun-hua(College of Veterinary Medicine,Yangzhou University, Yangzhou,Jiangsu,225009,China);Microwave Sample Dissolution and AAS Determination of Heavy Metals in Chicken Tissues[J];Progress In Veterinary Medicine;2005-01
9 LI Li-zhong, CUI Long-zhe,Sun Jie, LIU Zi-yuan (College of Chemistry and Life Science , Central South University for Nationalities . Wuhan430074);Residual Analysis and Decomposition of PAES in Soil[J];Environmental Science and Technology;2005-04
10 WANG Shao-po, PENG Yong-zhen.WANG Shu-ying, ZHANG Yan-ping (Key Laboratory of Water Quality Science andWater Environment Recovery Engineering . Beijing University of Technology, Beijing 100022);Effects of Temperature and MLSS on Endogenous Denitrification Via Nitrite[J];Environmental Science and Technology;2005-04
China Proceedings of conference Full-text Database 6 Hits
1 JI Shulan,PENG Yuelian,REN Haiyan,LIU Zhipeng,CUI Chengwu (College of Environment and Energy Engineering,Beijing University of Polytechnic,Beijing 100022,China);The solubilization and separate performance of surfactants-ultrafiltration membrane for 1,2-dichloroethane[A];[C];2003
2 LIU Hui-jie, SHU Wei-qun, ZHANG Xue-kui, LIANG Zhi-qing, CHANG Qing, JIANG Lu (Department of Environmental Hygiene, Third Military Medical University, Chongqing, 400038, China; Chongqing Center for Disease Prevention and Control, Chongqing, 400042, China; Department of Obstetrics, Southwest Hospital, Third Military Medical University, Chongqing, 400038, China);Identification and analysis of organic compounds in the child-bearing women body[A];[C];2005
3 Yang Wenzhong School of science,Nanjing University of Technology,Nanjing,210009,China;Environmental-friendly chemicals in cooling water[A];[C];2007
4 CHEN Xin-miao~(1,2) ZHANG You-jie~2 ZHANG Tao-zhi~(*1) (1.Centre China Normal University Wuhan 430079;2.Qingyuan Polytechnic Guangdong 511515);Liqulid-phase microextraction versus China national standard method for the analysis of phenolic compounds in waste waster[A];[C];2007
5 College of Biological and Environmental Engineering,Zhejiang University of Technology,Hangzhou,310032;Study on the Adsorption Kinetics of Aqueous Dibutyl Phthalate onto Bamboo Charcoal[A];[C];2011
6 TANG Zi-qiang 1,2 , FENG Chang-jun 1 , LIU Chang-ning 1 (1. School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China; 2. Xuzhou Technical Institute, Xuzhou 221151,China);Electrotopological Models of the Acute Toxicities for Organic Compounds to Pimephales Promelas[A];[C];2012
【Secondary Citations】
Chinese Journal Full-text Database 10 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 LI Ji-Lai~(1),HANG Ye-Chao~(2),GENG Cai-Yun~(1),HUANG Xu-Ri~(1*),LI Fang-Shi~(2),SUN Chia-Chung~(1)(1.State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry, Jilin University,Changchun 130023,China;2.College of Science,Nanjing University of Technology,Nanjing 210009,China);QSAR Study of Acute Toxicities of Phenylsulfonyl Carboxylate Compounds[J];Chemical Journal of Chinese Universities;2007-01
3 JIA Shu-Yan1,JI Hai-Tao 2,FANG Xue-Xun2,WU Yu-Qing 1(1.State Key Laboratory for Supramolecular Structure and Materials,Jilin University,Changchun 130012,China;2.Key Laboratory for Molecular Enzymology and Engineering,the Ministry of Education,Jilin University,Changchun 130021,China);Spectroscopic Study on the Recognition Mechanism Between Matrix Metalloproteinase-16 and Natural Flavonoids[J];Chemical Journal of Chinese Universities;2008-04
4 MU Lailong and FENG Changjun(Chemistry Department, Xuzhou Normal University, Xuzhou 221116,Jiangsu,China);CONNECTIVITY INDEX OF ENVIRONMENT VALENCE AND QSPRR ESEARCH FOR BOILING POINTS OF SATURATED HYDROCARBON[J];Journal of Chemical Industry and Engineering(China);2004-10
5 DU Xihua(School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221006,Jiangsu ,China);QSPR research of thermodynamic properties of polychlorinated biphenyl[J];Journal of Chemical Industry and Engineering(China);2007-10
6 WANG Liansheng1,LIU Hui2,LIU Hongxia3,YU Hongxia1,WANG Zunyao3(1School of the Environment,Nanjing University,Nanjing 210093,Jiangsu,China;2Department of Material and Chemical Engineering,Guilin Institute of Technology,Guilin 541004,Guangxi,China;3Department of Biological and Chemical Engineering,Jiaxing College,Jiaxing 314001,Zhejiang,China);Thermodynamic properties of polybrominated thianthrenes by density functional theory[J];Journal of Chemical Industry and Engineering(China);2008-06
7 Wang Shiming Shi Hanchang Qian Yi(Department of Environmental Science and Engineering, State Key Laboratory of Environmental Simulation and Pollution Control,Tsinghua University, Beijing, 100084);PREDICTION OF THE BIODEGRADABILITY OF AROMATIC SUBSTANCES USING ARTIFICIAL NEURAL NETWORKS[J];Environmental Chemistry;2000-01
8 Zhang Aiqian Wei Dongbin Wang Liansheng(Department of Environmental Science and Engineering, Nanjing University, State Key Laboratory of Pollution Control and Resource Reuse, Nanjing, 210093).;QSAR RESEARCH ON TOXICITY OF CHLORINATED AROMATIC COMPOUNDS TO GREEN ALGAE BASED OF MOLECULAR CONNECTIVITY INDICES[J];Environmental Chemistry;2000-03
9 FENG Chang-jun (Department of Chemistry,Xuzhou Normal University,Xuzhou,221009)TANG Zi-qiang (Department of Chemistry,Xuzhou Education College,Xuzhou,221006);THE AUTOCORRELATION TOPOLOGICAL INDEX ON ACUTE TOXICITIES OF SUBSTITUTED AROMATIC COMPOUNDS TO GREEN ALGAE AND SCENEDESMUS OBLIQUUS[J];Environmental Chemistry;2002-04
10 Wang Feiyue(Dept. of Urban and Environ. Sci. , Peking University, Beijing 100871)Chen Yanfei(Dept. of Environ. Sci. , Wuhan University, Wuhan 430072);QSARS AND THEIR APPLICATIONS IN ENVIRONMENTALCHEMISTRY AND TOXICITY[J];;1994-01
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