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中文摘要：
持久性有机污染物（POPs）已成为全球高度关注的研究热点，本项目围绕这类污染物开展了研究，发表SCI文章82篇，专利3项，培养1名博士后，23名研究生，取得重要研究成果如下（1）典型环境过程与机制研究有新进展发现了能够降解氯代芳烃和多环芳烃的高效新菌种，在分子水平上揭示了相关生物转化过程与机制；建立了能表征木质素过氧化物酶LiP降解雌激素反应性的三维QSAR方程；自行研制了光活性优异的NaBiO3可见光催化剂,并用于菲在水中的光解行为。（2）量子化学计算在环境科学中的应用有新突破建立了二噁英形成过程中包含基元反应的Arrhenius方程，模拟了典型有机农药在大气环境中的降解机理，揭示了大气环境中生成硝基多环芳烃、FTOH转化为PFOA的微观机理；研究了含氟、硫、氮"类二噁英"与环境相关的性质，以及羟基代二噁英的氢键性质对其电离性能的影响。（3）采用受体报告基因试验方法测定了多溴联苯醚及其衍生物的内分泌干扰活性，筛选出化合物配体的生物活性构象，在分子对接和动力学模拟基础上，建立了内分泌干扰活性预测的三维QSAR模型，拓展了其在解释POPs拟/抗雌激素活性微观分子机理中的应用。
结论摘要：
英文主题词Persistent organic pollutants; degradation mechanism; quantum chemistry calculation; endocrine disrupting activity; 3D-QSAR
成果综合统计
期刊论文
会议论文
专利
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著作
期刊论文
Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors
Study of Stability and Thermodynamic Properties for Polychlorinated Dihydrophezines by Density Funct
Dioxin Formations from the Radical/Radical Cross-Condensation of Phenoxy Radicals with 2-Chloropheno
Density Functional Theory Calculation on Polychlorinated Anthraquinones: Their Gas Phase Thermodynam
Ligninase-Mediated Removal of Natural and Synthetic Estrogens from Water: II. Reactions of 17-Estrad
Gas Phase Thermodynamic Properties of Polychlorinated Xanthones Predicted with DFT Method and Cl Sub
Studies of thermodynamic properties and relative stability of a series of polyfluorinated dibenzo-p-
Studies of Thermodynamic Properties and Relative Stability of Polybrominated Xanthones by Density Fu
Novel evidence of cytochrome P450-catalyzed oxidation of phenanthrene in Phanerochaete chrysosporium
Improved 3D-QSAR analyses for the predictive toxicology of polybrominated diphenyl ethers with CoMFA
Exploring the binding features of polybrominated diphenyl ethers as estrogen receptor antagonists: d
Mechanistic and kinetic study on the Atmospheric Photooxidation reaction of Vinyl acetate (VAC) with
Occurrence of Thyroid Hormone Activities in Drinking Water from Eastern China: Contributions of Phth
DFT Calculation on Polychlorinated Phenarsazines: Their Gas Phase Thermodynamic Functions and the Im
Thermodynamic Properties and Relative Stability of Polyhydroxylated Dibenzo-pdioxins Calculated by D
Mechanism and Direct Kinetics Study on the Homogeneous Gas-Phase Formation of PBDD/Fs from 2-BP, 2,4
Understanding Ligninase-Mediated Reactions of Endocrine Disrupting Chemicals in Water: Reaction Rate
Insights into the structural and conformational requirements of polybrominated diphenyl ethers and m
Molecular docking and comparative molecular similarity indices analysis of estrogenicity of polybrom
In vitro profiling of endocrine disrupting potency of 2,2',4,4'-tetrabromodiphenyl ether (BDE47) and
The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry
Secondary Organic Aerosol Formation Methanism by Heterogeneous Reaction of Isoprene with OH radical:
Mechanism and Direct Kinetic Study of the Polychlorinated Dibenzo-p-dioxin and Dibenzofuran Formatio
Studies of Structural and Thermodynamic Properties for Polychlorinated Thianthrenes by Density Funct
Microwave Assisted Rapid Photocatalytic Degradation of Malachite Green in TiO2 Suspensions: Mechanis
Degradation Mechanism of PCDDs Initiated by OH radical in Photo-fenton Oxidation Technology: Quantum
Effects of dissolved organic matter from sewage sludge on sorption of tetrabromobisphenol A by soils
DFT calculation on 76 polychlorophenazines: their thermodynamic function and implication of Cl subst
Determination of solubilities and n-Octanol/Water partition coefficients and QSPR study for substitu
Comparative Study on Thermodynamic Properties and Stabilities of Polychloro-phenazines and Polychlor
Mechanistic and Kinetic Studies on the Homogeneous Gas-phase Formation of PCDD/Fs from 2,4,5-Trichlo
DFT study on the bromination pattern dependence of electronic properties and their validity in quant
Anti-androgen activity of polybrominated diphenyl ethers determined by comparative molecular similar
QSPR of n-Octanol/water Partition Coefficient (lgKow) for Alkyl(1-phenylsulfonyl) Cycloalkane-carbox
Rapid Photocatalytic Destruction of Pentachlorophenol in F-Si-comodified TiO2 Suspensions under Micr
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