Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis
In this paper, the ultrasound-assisted solvent-mediated polymorphic transformation of theophylline was explored in detail. The induction time and reconstruction time were significantly decreased by ultrasound, thereby decreasing the total transformation time and promoting the transformation process....
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doaj-0c327af758cd4865a42baccbac3208372021-08-18T04:21:32ZengElsevierUltrasonics Sonochemistry1350-41772021-09-0177105675Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysisChen Fang0Peng Yang1Yumin Liu2Jingkang Wang3Zhenguo Gao4Junbo Gong5Sohrab Rohani6School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, ChinaSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, ChinaSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, ChinaSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, ChinaSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, China; Corresponding authors at: School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China.School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, China; Corresponding authors at: School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China.Department of Chemical and Biochemical Engineering, The University of Western Ontario, London, Ontario N6A 5B9, CanadaIn this paper, the ultrasound-assisted solvent-mediated polymorphic transformation of theophylline was explored in detail. The induction time and reconstruction time were significantly decreased by ultrasound, thereby decreasing the total transformation time and promoting the transformation process. The ultrasound-promoted efficiency of nucleation was different in three alcoholic solvents, which was difficult to explain by traditional kinetic effects. To resolve the above confusion, binding energies calculated by Density Functional Theory were applied to explore the relationship between the ultrasound-promoted efficiency of nucleation and solute–solvent interactions. Then, a possible molecular self-assembly nucleation pathway affected by ultrasound was proposed: the ultrasound could change and magnify the crucial effect of the specific sites of solute–solvent interactions in the nucleation process. Finally, the transformation kinetics with different effective ultrasonic energies was quantitatively analyzed by Avrami-Erofeev model, indicating that the dissolution element in the rate-limiting step was gradually eliminated by higher ultrasonic energy. Fortunately, the elusive crystal form V could be easily obtained by the ultrasound-assisted polymorph transformation. This proved to be a robust method to produce high purity form V of theophylline. The outcome of this study demonstrated that the proper ultrasonic irradiation had the potential to produce specific polymorphs selectively.http://www.sciencedirect.com/science/article/pii/S1350417721002170UltrasoundTheophyllineSolute-solvent interactionPolymorphTransformation kinetics |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Chen Fang Peng Yang Yumin Liu Jingkang Wang Zhenguo Gao Junbo Gong Sohrab Rohani |
spellingShingle |
Chen Fang Peng Yang Yumin Liu Jingkang Wang Zhenguo Gao Junbo Gong Sohrab Rohani Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis Ultrasonics Sonochemistry Ultrasound Theophylline Solute-solvent interaction Polymorph Transformation kinetics |
author_facet |
Chen Fang Peng Yang Yumin Liu Jingkang Wang Zhenguo Gao Junbo Gong Sohrab Rohani |
author_sort |
Chen Fang |
title |
Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis |
title_short |
Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis |
title_full |
Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis |
title_fullStr |
Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis |
title_full_unstemmed |
Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis |
title_sort |
ultrasound-assisted theophylline polymorphic transformation: selective polymorph nucleation, molecular mechanism and kinetics analysis |
publisher |
Elsevier |
series |
Ultrasonics Sonochemistry |
issn |
1350-4177 |
publishDate |
2021-09-01 |
description |
In this paper, the ultrasound-assisted solvent-mediated polymorphic transformation of theophylline was explored in detail. The induction time and reconstruction time were significantly decreased by ultrasound, thereby decreasing the total transformation time and promoting the transformation process. The ultrasound-promoted efficiency of nucleation was different in three alcoholic solvents, which was difficult to explain by traditional kinetic effects. To resolve the above confusion, binding energies calculated by Density Functional Theory were applied to explore the relationship between the ultrasound-promoted efficiency of nucleation and solute–solvent interactions. Then, a possible molecular self-assembly nucleation pathway affected by ultrasound was proposed: the ultrasound could change and magnify the crucial effect of the specific sites of solute–solvent interactions in the nucleation process. Finally, the transformation kinetics with different effective ultrasonic energies was quantitatively analyzed by Avrami-Erofeev model, indicating that the dissolution element in the rate-limiting step was gradually eliminated by higher ultrasonic energy. Fortunately, the elusive crystal form V could be easily obtained by the ultrasound-assisted polymorph transformation. This proved to be a robust method to produce high purity form V of theophylline. The outcome of this study demonstrated that the proper ultrasonic irradiation had the potential to produce specific polymorphs selectively. |
topic |
Ultrasound Theophylline Solute-solvent interaction Polymorph Transformation kinetics |
url |
http://www.sciencedirect.com/science/article/pii/S1350417721002170 |
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