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| 1 | Measurement and correlation of solubility of meropenem trihydrate in binary(water+acetone/tetrahydrofuran) solvent mixtures显示文摘The solubility of meropenem trihydrate in water+acetone mixtures and water+tetrahydrofuran mixtures were determined from T=(278.15 to 303.15) K by static method under atmospheric pressure.Effects of solvent composition and temperature on solubility of meropenem trihydrate were discussed.To extend the applicability of the solubility data,experimental solubility data in two kinds of binary solvent mixtures were correlated by the Apelblat equation and NIBS/Redlich–Kister model.It was found that the two models could satisfactorily correlate the experimental data and the Apelblat equation could give better correlation results. | Lina Zhou Shichao Du Ting Wang Songgu Wu Zhiqiang Guo Zhao Wang Ling Zhou | 2017 | Chinese Journal of Chemical Engineering2017，25，10： | 2 |
| 2 | Ultrasound assisted crystallization of cephalexin monohydrate:Nucleation mechanism and crystal habit control显示文摘With the high-quality requirements for cephalexin monohydrate,developing a robust and practical crystallization process to produce cephalexin monohydrate with good crystal habit,appropriate aspect ratio and high bulk density as well as suitable flowability is urgently needed.This research has explored the influence of ultrasound on crystallization of cephalexin monohydrate in terms of nucleation mechanism and crystal habit control.The results of metastable zone width and induction time measurement showed the presence of ultrasound irradiation can narrow the metastable zone and shorten induction time.Cavitation phenomena generated by ultrasound were used to qualitatively explain the mechanism of ultrasound promoting nucleation of cephalexin monohydrate.Furthermore,on the basis of classical nucleation theory and induction time data,a series of nucleation-related parameters(such as crystalliquid interfacial tension,radius of the critical nucleus and etc.)were calculated and showed a decreasing trend under ultrasound irradiation.The diffusion coefficient of the studied system was also determined to increase by 72.73%under ultrasound.The changes in these parameters have quantitatively confirmed the mechanism of ultrasound influence on the nucleation process.In further,the calculated surface entropy factor has confirmed that the growth of cephalexin monohydrate follows continuous growth mechanism under the research conditions of this work.Through the exploration of crystallization conditions,it is found that suitable ultrasonic treatment,seeding,supersaturation control and removal of fine crystals are conducive to improving the quality of cephalexin monohydrate product.Optimizing the crystallization process coupled continuous ultrasound irradiation with fine-crystal dissolution policy has achieved the controllable production of monodisperse cephalexin monohydrate crystal with good performance. | Zeren Shang Mingchen Li Baohong Hou Junli Zhang Kuo Wang Weiguo Hu Tong Deng Junbo Gong Songgu Wu | 2022 | Chinese Journal of Chemical Engineering2022，35，1： | 1 |
| 3 | Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients in industrial crystallization显示文摘Solubility has been widely regarded as a fundamental property of small molecule drugs and drug candidates,as it has a profound impact on the crystallization process.Solubility prediction,as an alternative to experiments which can reduce waste and improve crystallization process efficiency,has attracted increasing attention.However,there are still many urgent challenges thus far.Herein we used seven descriptors based on understanding dissolution behavior to establish two solubility prediction models by machine learning algorithms.The solubility data of 120 active pharmaceutical ingredients(APIs)in ethanol were considered in the prediction models,which were constructed by random decision forests and artificial neural network with optimized data structure and model accuracy.Furthermore,a comparison with traditional prediction methods including the modified solubility equation and the quantitative structure-property relationships model was carried out.The highest accuracy shown by the testing set proves that the ML models have the best solubility prediction ability.Multiple linear regression and stepwise regression were used to further investigate the critical factor in determining solubility value.The results revealed that the API properties and the solute-solvent interaction both provide a nonnegligible contribution to the solubility value. | Yiming Ma Zhenguo Gao Peng Shi Mingyang Chen Songgu Wu Chao Yang Jing-Kang Wang Jingcai Cheng Junbo Gong | 2022 | Frontiers of Chemical Science and Engineering2022，16，4： | 1 |
| 4 | Mechanism and inhibition of trisodium phosphate particle caking: Effect of particle shape and solubility显示文摘 | Mingyang Chen Lanlan Lin Yuqi Zhang Songgu Wu Ergang Liu Kun Wang Jingkang Wang Junbo Gong | 2016 | Particuology2016，14，4： | 0 |
| 5 | Dissolution behavior,thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation显示文摘In this study,the solid structure,dissolution behavior,thermodynamic properties and nucleation kinetics of malonamide were explored.Firstly,the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen bond.Next,the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 K.Four thermodynamic models were applied to analyze solubility results.In addition,the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of malonamide.Moreover,the physicochemical properties of solvents were explored to express the solvent effects.The results illustrate“like dissolves like”,“mass transfer”and“solvent–solute interaction”rules play the synergistic effects on the dissolution process.The molecular dynamic simulation,including radial distribution function analysis and solvent free energy,was used to further explain the dissolution behavior.At last,the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour. | Peng Yang Shengzhe Jia Yan Wang Zongqiu Li Songgu Wu Jingkang Wang Junbo Gong | 2023 | Chinese Journal of Chemical Engineering2023，53，1： | 0 |
| 6 | Exploring the influence of crystal packing on the optical-physical property of quercetin-based binary and ternary solid forms显示文摘The co-crystallization of quercetin(Qur)with a flexible molecule 4-(4-pyridinyldisulfanyl)pyridine(DPDS)in different solvents and conditions was investigated,yielded five multi-component crystalline phases and characterized with X-ray diffractions and thermal analysis.Although the crystal system of Qur-DPDSMe OH and Qur-DPDS-Dioxane is the same,the desolvation results revealed that Qur-DPDS-Me OH transformed to Qur-DPDS when Me OH solvent molecules escape from the lattice,while Qur-DPDS-Dioxane transformed to Qur-DPDS-II through a similar process,which is same with Qur-DPDS-THF.These two cocrystal polymorphs Qur-DPDS and Qur-DPDS-II obey an enantiotropic relationship.Moreover,the formation of cocrystal solvates improves the packing efficiency of crystals.Crystal structure analysis showed that hydrogen bonds and conformations of the corresponding parent molecules play a major role in molecular assembly and crystal packing patterns,thus bring different physicochemical properties.Finally,the fluorescence spectra and quantum-chemical calculations were carried out to explore the difference in the optical-physical properties. | Zhonghua Li Jianmin Zhou Xin Zhang Songgu Wu Junbo Gong | 2023 | Chinese Chemical Letters2023，34，6： | 0 |
| 7 | The dehydration behavior and non-isothermal dehydration kinetics of donepezil hydrochloride monohydrate (Form I)显示文摘 | Tiantian LIU Yuanyuan RAN Bochao WANG Weibing DONG Songgu WU Junbo GONG | 2014 | Frontiers of Chemical Science and Engineering2014，8，1： | 0 |
| 8 | A new strategy to design isostructural salts: The case of the antitumor drug dimethylaminomicheliolide显示文摘Isostructural multicomponent crystals provide a promising way for fine-tuning physicochemical properties, whereas their design remains quite challenging. The purpose of this work was to provide a new strategy for obtaining isostructural multicomponent crystals by introducing coformers with functional group positional isomerism. Five isostructural salts of an antitumor drug dimethylaminomicheliolide(DMAMCL) were reported and designed with a series of dihydroxybenzoic acid regioisomers for the first time, which were identified by power and single-crystal X-ray diffractions. Similar lattice parameters suggested these obtained salts may have the same crystal packing mode. The quantitative similarity parameters via XPac, Crystal CMP and Mercury program further proved these crystal structures are3D isostructural. Hirshfeld surface maps and 2D fingerprint plots show that the isostructural salts have similar intermolecular interactions. Compared with DMAMCL, obvious improvement was observed in the thermal stability, hygroscopicity, and solubility of these isostructural salts. Meanwhile, isostructural crystals may have different physicochemical properties, even though the shape and molecular size are similar and the packing of crystal structures is equally matched. | Zhonghua Li Haibin Qu Lan Fang Songgu Wu Junbo Gong | 2023 | Chinese Chemical Letters2023，34，2： | 0 |
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