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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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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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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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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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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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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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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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Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

《环境科学与工程前沿（英文）》 2011年 第5卷 第4期   页码 505-511 doi: 10.1007/s11783-011-0318-2

摘要： Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life ( ) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated value for the optimal QSPR model is 0.966, indicating good prediction capability for lg values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom ( ) and the standard heat of formation (Δ ) have a dominant effect on values of PCBs. Higher values or lower Δ values of the PCBs leads to higher lg values. In addition, the lg values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg values.

关键词： photolysis     polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum chemical descriptors    

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乳化炸药结构与稳定性关系的研究

汪旭光,申英锋

《中国工程科学》 2000年 第2卷 第2期   页码 24-29

摘要：

文章从结构角度出发，系统分析了乳化炸药乳胶体稳定性的各个因素，并得出了零渗透压体系在结构上最为稳定的结论。实验测定表明，几种较稳定的乳胶配方均接近为零渗透压体系。

关键词： 乳化炸药     结构     稳定性    

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贵金属物理性质与原子结构的关系

陈景

《中国工程科学》 2000年 第2卷 第7期   页码 66-73

摘要：

按周期表位置排列的8个贵金属元素的物理性质，归纳出三种类型的规律，即原子半径相近，密度与比热接近倍比；熔点、沸点、硬度及其它力学性质呈线性变化；热导率和电导率呈不规则变化。文章用价键理论从原子结构特征对产生三类规律的原因进行了讨论。

关键词： 贵金属     物理性质     原子结构    

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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

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

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

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

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

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

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

期刊论文

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

期刊论文

乳化炸药结构与稳定性关系的研究

汪旭光,申英锋

期刊论文

贵金属物理性质与原子结构的关系

陈景

期刊论文