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中国化学工程学报:英文版 2023年第7期59卷 160-168页

作者： Wen Yu Yiyang Bo Yiling Luo Xiyan Huang Rixiang Zhang Jiaheng Zhang Research Centre of Printed Flexible Electronics School of Materials Science and EngineeringHarbin Institute of TechnologyShenzhen 518055China

The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR *** work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.

关键词： Choline chloride-polyol Deep eutectic solvents Curcumin aqueous solubility Theoretical calculation

Prediction of aqueous solubility of PCBs based on molecular structure

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Journal of Environmental Sciences 1993年第1期5卷 30-36页

作者： Huang Guolan, Song Rengao Dai ShuguiDepartment of Environmental Science, Nankai University, Tianjin 300071, China

The thermodynamic relationships among aqueous solubility and molar volume (MV) , total molecular surface area (TSA) and molecular connectivity index (MCI) for highly hydrophobic chemicals. PCBs are established and dis... 详细信息

关键词： aqueous solubility molar volume total molecular surface area molecular connectivity index.

Prediction of aqueous solubility of Hydrocarbons Using A Quantitative Structure-Property Relationship

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南都学坛 1998年第3期 41-44+112页

作者： Wang Keqiang(Department of Chemistry, East China University of Science and Technology,200237)

Based on the molecular structure and characteristics of molecular structure, a new topological method is developed and used to study the relationship between aqueous solubility and molecular structure, and develop a effective method for predicting the aqueous solubility from the information derived from the molecular structure. The colored graph represented by vertex matrix and distance matrix, which contains more information, is used to replace the hydrogen - suppressed graph which is used widely in literature. Using only one topological index, a accurate quantitative relation between aqueous solubility and molecular structure was developed. The calculated results for 103 compounds show that the predicted values of aqueous solubility are in good agreement with experimental data, the root-mean-square error is 0. 105 log units.

关键词： aqueous solubility hydrocarbon topological index QSPR

Effects of Autoclaving and Mercuric Chloride Sterilization on PAHs Dissipation in a Two-Liquid-Phase Soil Slurry

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Pedosphere 2011年第1期21卷 56-64页

作者： WANG Cong-Ying WANG Fang WANG Tao YANG Xing-Lun BIAN Yong-Rong F. O. KENGARA LI Zeng-Bo JIANG Xin State Key Laboratory of Soil and Sustainable Agriculture Institute of Soil Science Chinese Academy of Sciences Nanjing 210008 (China) School of Environmental Science and Resources Shanxi University Taiyuan 030006 (China) Department of Chemistry Maseno University Private Bag Maseno (Kenya) Institute of Chemical and Biological Technology Taiyuan University of Science and Technology Taiyuan 030021 (China)

A two-liquid-phase （TLP） soil slurry system was employed to quantify the efficiencies of autoclaving and mercuric chloride sterilization in the dissipation of polycyclic aromatic hydrocaxbons （PAHs）. The fates of 11 PAHs （naphthalene, fluorene, phenanthrene, anthracene, fluoranthene, pyrene, benzo（a）anthracene, benzo（a）pyrene, benzo（b）fluoranthene, benzo（k）fluoranthene, dibenzo（a, h）anthracene） were recorded over 113 days of incubation. No microorganisms were detected in the HgC12-sterilized soil slurries during the whole incubation period, indicating very effective sterilization. However, about 2% 36% losses of PAHs were observed in the HgCl2- sterilized slurry. In contrast to the HgCl2-sterilized soil slurry, some microorganisms survived in the autoclaved soil slurries. Moreover, significant biodegradiation of 6 PAHs （naphthalene, fluorene, phenanthrene, anthracene, fluoranthene and pyrene） was observed in the autoclaved soil slurries. This indicated that biodegradation results of PAHs in the soil slurries, calculated on basis of the autoclaved control, would be underestimated. It could be concluded that the sterilization efficiency and effectiveness of HgCl2 on soil slurry was much higher than those of autoclaving at 121 ℃ for 45 rain.

关键词： adsorption aqueous solubility biodegradation microorganisms octanol-water partition coefficient

Prediction of the aqueous Solubilities of Polychlorinated Biphenyls

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Chinese Chemical Letters 2004年第4期15卷 467-470页

作者： ShuShenLIU ShiHaiCUI LianShengWANG StateKeyLaboratoryofPollutionControlandResourcesReuse SchooloftheEnvironmentNanjingUniversityNanjing210093

Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the aqueous solubilities of polychlorinated biphenyls (PCBs) were predicted. A three-variable regression equation with correlation coefficient of 0.9739 and the root mean square errors of 0.26 was developed. The descriptors included in the equation represent three interactions between three pairs of atomic types, i.e., atom -C= and >C=, -C= and -Cl, and -Cl and -Cl. It has been proved that the aqueous solubilities of 137 PCB congeners can be accurately predicted as long as there are more than 65 calibration compounds.

关键词： Polychlorinated biphenyls (PCBs) aqueous solubility molecular electronegativity distance vector (MEDV).