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Predicting bioconcentration factor values of organic pollutants based on medv descriptors derived QSARs

Science China Chemistry 2007年第5期50卷 587-592页

作者： CUI ShiHai1,2, YANG Jing1, LIU ShuShen2,3 & WANG LianSheng2 1 College of Chemistry and environment, Nanjing Normal University, Nanjing 210097, China 2 state key laboratory of pollution control and Resources Reuse, School of the environment, Nanjing University, Nanjing 210093, China 3 key laboratory of Yangtze Aquatic environment, Ministry of Education, College of environmental Science and Engineering, Tongji University, Shanghai 200092, China 1. College of Chemistry and Environment Nanjing Normal University Nanjing 210097 China 2. State Key Laboratory of Pollution Control and Resources Reuse School of the Environment Nanjing University Nanjing 210093 China 3. Key Laboratory of Yangtze Aquatic Environment Ministry of Education College of Environmental Science and Engineering Tongji University Shanghai 200092 China

The molecular electronegativity-distance vector (MEDV) is employed todescribe the chemical structure of organic *** linear relationships between themolecular descriptors and BCF values are developed by best subset regression and partial leastsquare regression *** main structural factors influencing the bioactivities are -CH2,-X,-Cnot <,- C not <,-O-.The high values of r2 and q2_(LOO) present good estimation ability and stabilityof *** prediction power for external samples is validated by the model developed from thetraining set.

关键词： POPs, BCF, MEDV, QSAR

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Function study on trichlorobenzene degradation by plasmid pT7

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Zhongguo Huanjing Kexue/China environmental Science 2007年第1期27卷 121-124页

作者： Song, Lei Wang, Hui Shi, Han-Chang State Key Joint Laboratory of Environment Simulation and Pollution Control Department of Environmental Science and Engineering Tsinghua University Beijing 100084 China

A degradation plasmid was drawn in Pseudomonas Stutzeri T7 using 1, 2, 4-trichlorobenzene (1, 2, 4-TCB) as the degradation bacteria of only carbon source. For studying the function of this plasmid, it was transformed in E. coli JM109, thus obtaining the ability to degrade 1, 2, 4-TCB. In the process of E. coli JM109 (containing plasmid pT7) degrading 1, 2, 4-TCB, the partial intermediate products were inspected and surveyed as 2, 3, 5-trichloromuconate, 2, 5-dichloro-carboxymethylenebut-2-en-4-olide, and 2, 5-dichloro-4-oxohex-2-enedioate respectively, adopting gas chromatography-mass spectrometry (GC-MS) technique. The enzyme activities of trichlorobenzene dioxygenase, dihydrodiol dehydrogenase, and catechol 1, 2-dioxygenase, the enzymes were inspected and surveyed respectively.

关键词： Degradation pathwaty Plasmid Pseudomonas Stutzeri Trichlorobenzene

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Studies of n-Octanol/water Partition Coefficients (lgK_(ow)) for Organophosphate Compounds by Density Functional Theory

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Chinese Journal of Structural Chemistry 2007年第3期26卷 367-373页

作者： LIU Hong-Xia WANG Zun-Yao ZHAI Zhi-Cai LIU Hong-Yan WANG Lian-Sheng Department of Material and Chemical Engineering Guilin Institute of Technology Guangxi 541004 China School of Biological and Chemical Engineering Jiaxing University Zhejiang 314001 China State Key Laboratory of Pollution Control and Resources Reuse School of the Environment Nanjing University Nanjing 210093 China

Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.

关键词： organophosphate compounds （OPs） n-octanol/water partition coefficients （Kow） quantitative structure-property relationship （QSPR） density functional theory （DFT）

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Microwave assisted photocatalytic degradation of m-nitrophenol in aqueous solution

Microwave assisted photocatalytic degradation of m-nitrophen...

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12th International Symposium on Water-Rock Interaction, WRI-12

作者： Hong, J. Sun, C. School of Environment Studies China University of Geosicences Wuhan China State Key Laboratory of Pollution Control and Resource Reuse School of the Environment Nanjing University Nanjing China

ISBN: (纸本)9780415451383

Microwave assisted photocatalytic (MAPC) degradation of m-nitrophenol in TiO2 suspended solutions was studied using microwave (MW) powered electrode-less discharge lamps (EDLs). Mechanism of the MAPC method and main factors affecting m-nitrophenol degradation rates were investigated. Results show that mechanism of MAPC method concluded the effects of photocatalytic degradation and the direct photolysis. Factors as light intensity and MW output power have great impact on the MAPC degradation efficiencies. The MAPC method was very efficient and convenient in degrading m-nitrophenol polluted water. © 2007 Taylor & Francis Group, London.

关键词： Photolysis

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Change in genotoxicity of wastewater during chlorine dioxide and chlorine disinfections and the influence of ammonia nitrogen

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Frontiers of environmental Science & Engineering 2007年第1期1卷 18-22页

作者： WANG Lisha HU Hongying WANG Chao Koichi Fujie Environmental Simulation and Pollution Control State Key Joint Laboratory Department of Environmental Science and EngineeringTsinghua UniversityBeijing 100084China Department of Ecological Engineering Toyohashi University of TechnologyToyohashiJapan

The effects of chlorine dioxide and chlorine disinfections on the genotoxicity of different biologically treated sewage wastewater samples were studied by *** experiment results showed that when chlorine dioxide dosage was increased from 0 to 30 mg/L,the genotoxicity of wastewater first decreased rapidly and then tended to be stable,while when the chlorine dosage was increased from 0 to 30 mg/L,the genotoxicity of wastewater changed diver sely for different *** was then found that ammonia nitro-gen did not affect the change of genotoxicity during chlorine dioxide disinfection of wastewater,while it greatly affected the change of genotoxicity during chlorine disin fection of *** the concentration of ammonia nitrogen was low(<10-20 mg/L),the genotoxicity of wastewater decreased after chlorine disinfection,and when the con-centration of ammonia nitrogen was high(>10-20 mg/L),the genotoxicity of wastewater increased after chlorine disinfection.

关键词： wastewater reuse chlorine dioxide disinfection chlorine disinfection genotoxicity ammonia nitrogen

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Sediment environmental capacity of 137Cs in Daya Bay

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Frontiers of environmental Science & Engineering 2007年第2期1卷 202-206页

作者： ZHANG Junli CHEN Jiajun XU Jialin LI Yuanxin HUANG Naiming Institute of Environmental Sciences State Key Joint Laboratory of Environmental Simulation and Pollution ControlBeijing Normal UniversityBeijing 100875China Guangdong Research and Monitoring Center of Environmental Radiation Guangzhou 510300China

Sediment environmental capacity of pollutants is very important for marine environmental *** on the methodology of a study on water,soil environmental capacity,and mass conservation theory in a system,the concept and model on sediment environmental capacity for 137Cs in Daya Bay were *** static capacity for 137Cs in the upper sediment near the shore at a shallow area was calculated,and the annual dynamic capacity and total dynamic capacity were also calculated through determination of the typical biomass in the *** results showed that the estimated environmental capacity for 137Cs in sedi-ments was approximately equal to the current input of 137Cs into the *** the input of 137Cs in the sedi-ments within the environmental capacity guarantees the sus-tainability of the current situation of the Daya Bay ecosystem and avoidance of a significant degradation of the system.

关键词： sediment environmental capacity Daya Bay 137Cs

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Eco-efficiency of urban material metabolism: a case study in Shenzhen, China

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Acta Ecologica Sinica 2007年第8期27卷 3124-3131页

作者： Zhang, Yan Yang, Zhifeng State Key Joint Laboratory of Environmental Simulation and Pollution Control School of Environment Beijing Normal University Beijing 100875 China

The keys of studying urban sustainable development are material metabolism flux and efficiency. Metabolism flux of urban materials can only reflect the metabolism velocity, while its eco-efficiency can determine the metabolism capacity to support socio-economic development. The general model and the measure model of the eco-efficiency were set up, based on the source recycle (decreasing the consumption of crude resources) and the terminal recycle (decreasing the discharge of pollutants) of production and life. These models were employed to study material metabolism flux and efficiency in Shenzhen, China. Results showed that water, energy and waste metabolism fluxes have increased since 1998 with constant socio-economic development, and their eco-efficiencies have also increased rapidly. When GDP rose by 2.7 times, the metabolism fluxes of urban water and electricity rose by 1.5 and 3.0 times, respectively. When the added value of industry rose by 3.7 times, the metabolism fluxes of industrial water, electricity, energy and waste rose by 1.9, 3.5, 2.7 and 2.0 times, respectively. When population rose by 1.5 times, the metabolism fluxes of residential water and electricity rose by 1.8 and 1.7 times, respectively. During the period, the resource efficiency, environmental efficiency and eco-efficiency rose by 1.8, 3.7 and 2.3 times, respectively. Whereas the efficiency of material metabolism has been improved in Shenzhen, the scarcity of material resources has become more and more serious. Therefore, it is necessary to further improve the efficiency of material metabolism. The keys of improving the eco-efficiency of urban material metabolism are the increasing of resource and environmental efficiencies, and the establishing of the recycling chain of re-utilization of waste resources. © 2007 Ecological Society of China.

关键词： city eco-efficiency material metabolism metabolism flux

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Effects of environmental factors on the production and release of matrix-bound phosphine from lake sediments

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Frontiers of environmental Science & Engineering 2007年第1期1卷 120-124页

作者： GENG Jinju WANG Qiang NIU Xiaojun WANG Xiaorong State Key Laboratory of Pollution Control and Resource Reuse School of EnvironmentNanjing UniversityNanjing 210093China South China University of Technology School of Environmental Science and EngineeringGuangzhou 510641China

Effects of pH,temperature,and oxygen on the production and release of phosphine in eutrophic lake sedi-ments were investigated under laboratory *** indi-cated that the elimination of matrix-bound phosphine was accelerated under initial pH 1 or *** levels could reach maximum under initial pH *** contents of phos-phine increased with the addition of alkali under pH *** rates of phosphine production and release from lake sed-iments varied with temperature.20°C was the most favorable temperature for the production of matrix-bound *** showed little effect on matrix-bound ***-bound phosphine concentrations in lake sediments were concluded to be dependent on a balance of natural generation and depletion processes.

关键词： phosphine production release lake sediments environmental factors

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Isolation, identification of 1,2,4-trichlorobenzene-degrading strain pseudomonas nitroreducens J5-1 and cloning of chlorocatechol 1,2-dioxygenase gene

引用

Huanjing Kexue/environmental Science 2007年第8期28卷 1878-1881页

作者： Song, Lei Wang, Hui Jiang, Jian Gao, Jing-Si Shi, Han-Chang State Key Joint Laboratory of Environmental Simulation and Pollution Control Department of Environmental Science and Engineering Tsinghua University Beijing 100084 China

A bacterium capable of utilizing 1,2,4-trichlorobenzene as sole carbon source was isolated from the polluted soil sample. This baterium was identified as Pseudomonas nitroreducens according to its physiological and biochemical analysis and its 16S rDNA sequence (GenBank Accession ***107515). When the initial concentration of 1,2,4-TCB is 400 mg/L, J5-1 can achieve a maximum degradation rate of 90%. When the initial concentration of 1,2,4-TCB is 20 mg/L, the effect of degradation is the best. Degradation of 1,2,4-TCB by strain J5-1 obeys the first order dynamics. The total gene of chlorocatechol 1,2-dioxygenase was cloned from genomic DNA of J5-1.

关键词： 1,2,4-trichlorobenzene Biodegradation Chlorocatechol 1,2-dioxygenase Degradation dynamics Pseudomonas nitroreducens strain J5-1

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Adsorption selectivity of salicylic acid and 5-sulfosalicylic acid onto hypercrosslinked polymeric adsorbents

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Frontiers of environmental Science & Engineering 2007年第1期1卷 73-78页

作者： LIU Fuqiang XIA Mingfang FEI Zhenghao CHEN Jinlong LI Aimin State Key Laboratory of Pollution Control and Resource Reuse School of the EnvironmentNanjing UniversityNanjing 210093China Research Institute of Environmental Sciences of Jiangsu Province Nanjing 210036China Jiangsu Provincial Key Laboratory of Coastal Wetland Bioresources and Environmental Protection Department of Chemistry of Yancheng Teachers CollegeYancheng 224002China

Both bottle-point and column-feeding experi-ments involving different solutes and sorbents were carried out to investigate the adsorption selectivity and separation performance of salicylic acid and 5-sulfosalicylic *** adsorption isotherms onto such hypercrosslinked polymeric adsorbents as NDA-100 and NDA-99 could be well described by the Freundlich equations whose characteristics describe extrathermic and favorable adsorption *** adsorp-tion towards NDA-100 mainly depended on the p-p interac-tion,while that towards NDA-99 was extremely influenced by the static-electric ***,the adsorptive capacity of salicylic acid on NDA-99 decreased while it increased on NDA-100 with the presence of 5-sulfosalicylic acid in the adsorptive environment as the competitive ***,the adsorption capacity of 5-sulfosalicylic acid decreased on both resins with salicylic acid as the competitive *** fact,the difference in the interaction between adsorbent and adsorbate resulted in the straight antagonism on the effective adsorption sites on the *** conclusion,the adsorption selectivity of salicylic acid onto NDA-100 was obviously larger than that onto NDA-99 with the existence of 5-sulfosalicylic acid in the adsorptive environment.A satisfactory separation and recovery of tested solutes in aqueous phase could be foresee-ably achieved by the sequencing adsorption technique involving NDA-100 as well as NDA-99.

关键词： salicylic acid 5-sulfosalicylic acid hyper-crosslinked polymeric adsorbent adsorption selectivity sequencing adsorption technique

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