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Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

《化学科学与工程前沿（英文）》 2015年 第9卷 第1期   页码 105-113 doi: 10.1007/s11705-015-1502-x

摘要： The phase behavior of twelve synthesized -sitosteryl fatty acid esters with acyl moieties with different chain lengths (C2:0-C18:0) and different degrees of unsaturation (C18:1-C18:3) were investigated in pure and mixed Langmuir monolayers with phospholipids. The surface-pressure isotherms showed that short chain -sitosteryl fatty acid esters gave smaller mean molecular areas and had decreased monolayer stability and the long chain steryl esters did not produce collapsed plateaus. All the steryl esters displayed strong condensing effects, but there was a pronounced structural dependency: medium chain esters (C8 and C10) were less efficient than short and long chain esters. Atomic force microscopy imaging demonstrated that monolayers mixed with dipalmitoyl phosphatidylcholine (DPPC) displayed both DPPC-rich and steryl lipid-rich domains. However, the height and area differences between the two phases and the roughness and morphologic patterns were very dependent on the steryl lipid concentrations as well as the length, the degree of unsaturation and the molecular conformations of the acyl segments. These findings not only provide a better understanding of the interactions between phytosteryl hydrophobic derivatives and biomembranes, but also may be of general use for the design and engineering of phytosterol structural derivations for specific food and pharmaceutical applications.

关键词： β-sitosteryl fatty acid esters     dipalmitoyl phosphatidylcholine     Langmuir monolayer     condensing effect     structure-activity relationship    

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Comparative genotoxicity of water processed by three drinking water treatment plants with different water treatment procedures

Ting Zhang, Heze Liu, Yiyuan Zhang, Wenjun Sun, Xiuwei Ao

《环境科学与工程前沿（英文）》 2020年 第14卷 第3期 doi: 10.1007/s11783-020-1214-4

摘要： Genotoxicity of substances is unknown in the water after treatment processes. Genotoxicity decreased by activated carbon treatment but increased by chlorination. Halogenated hydrocarbons and aromatic compounds contribute to genotoxicity. Genotoxicity was assessed by umu test; acute and chronic toxicity by ECOSAR. Inconsistent results confirmed that genotoxicity cannot be assessed by ECOSAR. Advanced water treatment is commonly used to remove micropollutants such as pesticides, endocrine disrupting chemicals, and disinfection byproducts in modern drinking water treatment plants. However, little attention has been paid to the changes in the genotoxicity of substances remaining in the water following the different water treatment processes. In this study, samples were collected from three drinking water treatment plants with different treatment processes. The treated water from each process was analyzed and compared for genotoxicity and the formation of organic compounds. The genotoxicity was evaluated by an umu test, and the acute and chronic toxicity was analyzed through Ecological Structure- Activity Relationship (ECOSAR). The results of the umu test indicated that biological activated carbon reduced the genotoxicity by 38%, 77%, and 46% in the three drinking water treatment plants, respectively, while chlorination increased the genotoxicity. Gas chromatograph-mass spectrometry analysis revealed that halogenated hydrocarbons and aromatic compounds were major contributors to genotoxicity. The results of ECOSAR were not consistent with those of the umu test. Therefore, we conclude that genotoxicity cannot be determined using ECOSAR .

关键词： Drinking water     Treatment process     Genotoxicity     Umu test     Ecological Structure-Activity Relationship    

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Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

《环境科学与工程前沿（英文）》 2013年 第7卷 第6期   页码 803-814 doi: 10.1007/s11783-013-0547-7

摘要： Photodegradation is a major abiotic transformation pathway of toxic chemicals in the environment, which in some cases might lead to photoinduced toxicities. The data on photodegradation kinetics and photoinduced toxicities of organic chemicals are essential for their risk assessment. However, the relevant data are only available for a limited number of chemicals, due to the difficulty and high cost of experimental determination. Quantitative structure-activity relationship (QSAR) models that relate photodegradation kinetics or photoinduced toxicity of organic chemicals with their physicochemical properties or molecular structural descriptors may enable simple and fast estimation of their photochemical behaviors. This paper reviews the QSAR models on photodegradation quantum yields and rate constants for toxic organic chemicals in different media including liquid phase, gaseous phase, surfaces of plant leaves, and QSAR models on photoinduced toxicity of organic chemicals to plants, bacteria, and aquatic invertebrates. Further prospects for QSAR model development on photodegradation kinetics and photoinduced toxicity of refractory organic chemicals are proposed.

关键词： quantitative structure-activity relationship (QSAR) models     photodegradation     persistent organic pollutants     environmental media     mechanisms    

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Studies on QSAR of metalloporphyrin catalysts in the oxidation of cyclohexane to adipic acid

CHEN Yixia, SHE Yuanbin, XU Jing, LI Yan

《化学科学与工程前沿（英文）》 2007年 第1卷 第2期   页码 155-161 doi: 10.1007/s11705-007-0029-1

摘要： The catalysis of chloridized metalloporphyrins in the oxidation of cyclohexane to adipic acid was systematically investigated. The turnover numbers (TON) data of 19 catalysts were obtained experimentally under optimal reaction conditions, and 2.4?10 TON for T(-Cl)PP-MnCl catalyst at 2.0?10 mol/L of dosage was reached under the conditions of dioxygen pressure of 2.5 MPa at 150?C for 4 h. This was the best result reported for this reaction up to now. The QSAR models for each concerned metalloporphyrin were established, where the catalytic activity was significantly correlated with the (the energy level of the lowest unoccupied molecule orbit) and L (the bond length between metal-nitrogen atoms). Using the QSAR models, four new metalloporphyrins with substituted nitro group were designed, and their catalytic activities were predicted. The experimental TON data of newly designed porphyrins were in good agreement with the predicted ones, and the square of their correlation coefficient was more than 0.958. The above results demonstrated that the proposed structure-activity relationship model could be applied to design some new metalloporphyrin catalysts, and to predict their catalytic activity in cyclohexane oxidation.

关键词： cyclohexane     concerned metalloporphyrin     structure-activity relationship     metal-nitrogen     oxidation    

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Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif

《化学科学与工程前沿（英文）》 2022年 第16卷 第7期   页码 1090-1100 doi: 10.1007/s11705-021-2091-5

摘要： Twenty six novel pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif were synthesized. Their chemical structures were confirmed by 1H nuclear magnetic resonance (NMR), 13C NMR, and high-resolution mass spectrography. The insecticidal activity results indicated that some of them possessed excellent insecticidal activity (100%) against Mythimna separate, especially for compounds 6d, 6f, 6o, 6w, 6y and 6z. These compounds exhibited no activity against the insects Aphis medicagini and Tetranychus cinnabarinus. The structure- insecticidal activity relationships are discussed. Density functional theory analysis can potentially be used to design more active compounds. These results provide useful insecticide design information for further optimization.

关键词： synthesis     pyrimidin-4-amine derivatives     1     2     4-oxadiazole     insecticidal activity     structure-activity relationship    

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硫乳霉素衍生物的合成、表征和抗真菌评价 Article

吕培, 陈议亮, 王大伟, 吴祥为, 李庆孝, 华日茂

《工程（英文）》 2020年 第6卷 第5期   页码 560-568 doi: 10.1016/j.eng.2019.10.016

摘要：

以抑菌活性化合物3-酰基硫代季酮酸为先导，根据3-酰基硫代内酯与蛋白质C171Q KasA的结合模式，设计、合成并表征了一系列5位取代不同的3-酰基硫代季酮酸衍生物。筛选了目标化合物对苹果腐烂病菌（Valsa mali）、新月弯孢菌（Curvularia lunata）、禾谷镰刀菌（Fusarium graminearum）和番茄尖镰孢菌（Fusarium oxysporum f. sp. lycopersici）的抑菌活性。大多数目标化合物在浓度为50 μg·mL–1时对供试菌表现出良好的抑菌活性，其中化合物11c和11i具有最高的广谱抑菌活性。11c和11i对供试菌的有效中浓度（EC50）值分别为1.9~10.7 μg·mL–1和3.1~7.8 μg·mL–1，而嘧菌酯（azoxystrobin）、多菌灵（carbendazim）和氟吡菌酰胺（fluopyram）3种杀真菌剂对苹果腐烂病菌的EC50值分别为0.30、4.22和大于50 μg·mL–1；对新月弯孢菌的EC50值分别为6.7、41.7和0.18 μg·mL–1；对禾谷镰刀菌的EC50值分别为22.4、0.42和0.43 μg·mL–1；对番茄尖镰孢菌的EC50值分别为4.3、0.12和大于50 μg·mL–1。对目标化合物对抗新月弯孢菌的结构及活性进行分析，得到具有统计学意义的比较分子场分析（CoMFA）模型，该模型具有较高预测能力（q2 = 0.9816、r2 = 0.8060），其可靠性得到进一步验证。5位苯亚甲基上的不同取代基对目标化合物活性有显著影响，在苯亚甲基苯环上引入卤素原子可以提高目标化合物对供试菌的活性。

关键词： 3-酰基硫代四酸     杀真菌剂     定量构效关系     抗菌活性    

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Synthesis and

Wen Zhao, Jiahua Xing, Tianming Xu, Weili Peng, Xinghai Liu

《化学科学与工程前沿（英文）》 2017年 第11卷 第3期   页码 363-368 doi: 10.1007/s11705-016-1595-x

摘要： Pyrazole carboxamide derivatives represent an important class of fungicides in agrochemicals. To find more novel structural pyrazole carboxamides, a novel series of 3-(trifluoromethyl)-1 -pyrazole-4-carboxamide compounds were prepared from ethyl 4,4,4-trifluoroacetoacetate and triethyl orthoformate as starting materials. All the products were characterized by Fourier transform infrared spectroscopy, H nuclear magnetic resonance (NMR), C NMR, F NMR and mass spectrography. The bioassay results showed these fluorine-containing pyrazole carboxamides have a weak fungicidal activity but some of them exhibit a good nematocidal activity against .

关键词： fluorinated pyrazole carboxamide     synthesis     nematocidal activity     structure and activity relationship    

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Effects of preparation methods on the activity of CuO/CeO

Huanhuan Shang, Xiaoman Zhang, Jing Xu, Yifan Han

《化学科学与工程前沿（英文）》 2017年 第11卷 第4期   页码 603-612 doi: 10.1007/s11705-017-1661-z

摘要： CO oxidation has been investigated on three CuO/CeO catalysts prepared by impregnation, co-precipitation and mechanical mixing. The origin of active sites was explored by the multiple techniques. The catalyst prepared by impregnation has more highly dispersed CuO and stronger interactions between CuO and CeO to promote the reduction of CuO to Cu species at the Cu-Ce interface, leading to its highest catalytic activity. For the catalyst prepared by co-precipitation, solid solution structures observed in Raman spectra suppress the formation of the Cu-Ce interface, where the adsorbed CO will react with active lattice oxygen to form CO , and thus it displays a lower catalytic performance. No Cu-Ce interface exists in the catalyst prepared by the mechanical mixing method due to the separate phases of CuO and CeO , resulting in its lowest activity among the three catalysts.

关键词： CuO/CeO2     CO oxidation     interfaces     structure-performance relationship     active sites    

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Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

《环境科学与工程前沿（英文）》 2021年 第15卷 第5期 doi: 10.1007/s11783-021-1394-6

摘要：

• Effect of converting ozonation to E-peroxone was studied on pharmaceutical removal.

关键词： Ozone     Electro-peroxone     Wastewater     Quantitative structure activity relationship     Advanced oxidation processes    

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Relationship between the development of energy and mineral resources and ecological conservation redline

Dawei ZHANG

《工程管理前沿（英文）》 2019年 第6卷 第4期   页码 557-563 doi: 10.1007/s42524-019-0077-5

摘要： From a philosophical point of view, this study discusses the dialectical relationship between the development of energy and mineral resources and the ecological conservation redline. We propose that the ecological conservation redline and the development of energy and mineral resources should be guided by ecological civilization construction, that is, the energy and mineral resources should be rationally developed under the condition that the ecological environment is protected. This study analyzes the influence of the development of energy and mineral resources on the ecological environment. The handling of mining rights within the ecological conservation redline based on the law and the reduction of the influence of the development of energy mineral resources on the ecological environment by science and technology are presented. The environmental assessment system and technical standards for energy and mineral development are suggested to implement policies and measures for the disposal of mining rights within the redline and facilitate technological innovations of ecological conservation for energy and mineral development. Hence, a coordinated development between the ecological conservation redline and the development of energy and mineral resources can be promoted.

关键词： ecological conservation redline     development of energy and mineral resources     coordinated development    

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computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-propertyrelationship

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 152-167 doi: 10.1007/s11705-021-2060-z

摘要： Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

关键词： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction     solid-liquid phase equilibrium    

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Changes of ecological conditions induced by rock tunneling in Laoshan Mountain area

LI Xiaozhao, ZHAO Xiaobao, WANG Zhongsheng

《结构与土木工程前沿（英文）》 2008年 第2卷 第4期   页码 366-370 doi: 10.1007/s11709-008-0056-0

摘要： Through field investigation, this paper examined the changes of ecological conditions induced by tunnel construction in Laoshan Mountain area, Nanjing, Jiangsu Province, P. R. China. The effects of habitat fragmentation and edge effect are examined and discussed. It is found that the environmental factors and vegetation situation have been influenced by the tunneling activity, and the disturbed area is approaching the sampling patch centre. The changed ecological conditions are beneficial for the settlement and growth of some herb and shrub species, and are unfavorable for the existence and growth of saplings, especially for the predominant species (e.g., robur) in this area. If the time of habitat fragmentation is long enough and there is no supplement from external areas, some vegetation species in the engineering influencing area will deteriorate, or even diminish in the future. The results can be used as a reference for the long-term ecological study in this area.

关键词： supplement     fragmentation     reference     tunneling activity     vegetation situation    

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Catalytic activity of noble metal nanoparticles toward hydrodechlorination: influence of catalyst electronicstructure and nature of adsorption

Man ZHANG,Feng HE,Dongye ZHAO

《环境科学与工程前沿（英文）》 2015年 第9卷 第5期   页码 888-896 doi: 10.1007/s11783-015-0774-1

摘要： In this study, stabilized Pd, Pt and Au nanoparticles were successfully prepared in aqueous phase using sodium carboxymethyl cellulose (CMC) as a capping agent. These metal nanoparticles were then tested for catalytic hydrodechlorination toward two classes of organochlorinated compounds (vinyl polychlorides including trichloroethylene (TCE), tetrachloroethylene (PCE), and alkyl polychlorides including 1,1,1-trichloroethane (1,1,1-TCA), and 1,1,1,2-tetrachloroethane (1,1,1,2-TeCA)) to determine the rate-limiting steps and to explore the reaction mechanisms. The surface area normalized reaction rate constant, , showed a systematic dependence on the electronic structure (the density of states at the Fermi level) of the metals, suggesting that adsorption of organochlorinated reactants on the metal catalyst surfaces is the rate-limiting step for catalytic hydrodechlorination. Hydrodechlorination rates of 1,1,1-TCA and 1,1,1,2-TeCA agreed with the bond strength of the first (weakest) dissociated C-Cl bond, suggesting that C-Cl bond cleavage, which is the first step for dissociative adsorption of the alkyl polychlorides, controlled the catalytic hydrodechlorination rate. However, hydrodechlorination rates of TCE and PCE correlated with the adsorption energies of their molecular (non-dissociative) adsorption on the noble metals rather than with the first C-Cl bond strength, suggesting that molecular adsorption governs the reaction rate for hydrodechlorination of the vinyl polychlorides.

关键词： catalytic hydrodechlorination     electronic structure     metal nanoparticles     reaction mechanisms    

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HIGH QUALITY DEVELOPMENTAL APPROACH FOR SOIL AND WATER CONSERVATION AND ECOLOGICAL PROTECTION ON THE

《农业科学与工程前沿（英文）》 2021年 第8卷 第4期   页码 501-511 doi: 10.15302/J-FASE-2021425

摘要：

The Loess Plateau is the core area in the Yellow River basin for implementing environmental protection and high-quality development strategies. A series of ecological projects has implemented aimed at soil and water conservation and ecological management on the Loess Plateau over the past 70 years. The effects of the ecological projects are apparent mainly through a marked increase in vegetation cover, controlled soil erosion and reduced flow of sediment into the Yellow River, continual optimization of the industrial structure and increased production from arable land, poverty alleviation and greater prosperity, and optimal allocation of space for biological organisms. Major problems have also been analyzed in ecological management including the fragile ecosystem of the region, maintaining the stability of vegetation, lower agricultural productivity and continued risk from natural disasters. Some suitable schemes and models have been developed for the coordinated development of the region through research and demonstration, striking the optimum balance between rural industry and ecology, and increased regional capacity to supply high-quality ecological products. Countermeasures to address the problems are suggested to guide ecological management and high-quality development in the future.

 

关键词： ecological management     high quality development     industrial structure     soil erosion     soil and water conservation     Loess Plateau    

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Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

《环境科学与工程前沿（英文）》 2023年 第17卷 第9期 doi: 10.1007/s11783-023-1711-3

摘要：

● Properties and performance relationship of CSBT photocatalyst were investigated.

关键词： Black TiO2     Core-shell structure     Property-performance relationship     Agro-industrial effluent     Environmental remediation    

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标题 作者 时间 类型 操作

Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

期刊论文

Comparative genotoxicity of water processed by three drinking water treatment plants with different water treatment procedures

Ting Zhang, Heze Liu, Yiyuan Zhang, Wenjun Sun, Xiuwei Ao

期刊论文

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

期刊论文

Studies on QSAR of metalloporphyrin catalysts in the oxidation of cyclohexane to adipic acid

CHEN Yixia, SHE Yuanbin, XU Jing, LI Yan

期刊论文

Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif

期刊论文

硫乳霉素衍生物的合成、表征和抗真菌评价

吕培, 陈议亮, 王大伟, 吴祥为, 李庆孝, 华日茂

期刊论文

Synthesis and

Wen Zhao, Jiahua Xing, Tianming Xu, Weili Peng, Xinghai Liu

期刊论文

Effects of preparation methods on the activity of CuO/CeO

Huanhuan Shang, Xiaoman Zhang, Jing Xu, Yifan Han

期刊论文

Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

期刊论文

Relationship between the development of energy and mineral resources and ecological conservation redline

Dawei ZHANG

期刊论文

computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-propertyrelationship

期刊论文

Changes of ecological conditions induced by rock tunneling in Laoshan Mountain area

LI Xiaozhao, ZHAO Xiaobao, WANG Zhongsheng

期刊论文

Catalytic activity of noble metal nanoparticles toward hydrodechlorination: influence of catalyst electronicstructure and nature of adsorption

Man ZHANG,Feng HE,Dongye ZHAO

期刊论文

HIGH QUALITY DEVELOPMENTAL APPROACH FOR SOIL AND WATER CONSERVATION AND ECOLOGICAL PROTECTION ON THE

期刊论文

Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

期刊论文