Ma, CY orcid.org/0000-0002-4576-7411 and Roberts, KJ orcid.org/0000-0002-1070-7435 (2018) Combining Morphological Population Balances with Face-Specific Growth Kinetics Data to Model and Predict the Crystallization Processes for Ibuprofen. Industrial and Engineering Chemistry Research, 57 (48). pp. 16379-16394. ISSN 0888-5885
Abstract
A route map for modeling pharmaceutical manufacturing processes utilizing morphological population balance (MPB) is presented in terms of understanding and controlling particle shape and size for optimizing the efficiency of both the manufacturing process and final properties of the formulated drugs. This is applied to batch cooling crystallization of the pharmaceutical compound ibuprofen from supersaturated ethanolic solutions in which the MPB is combined with the known crystal morphology and associated face-specific growth kinetics (Nguyen et al. CrystEngComm 2014, 16, 4568-4586) to predict the temporal evolution of the shape and size distributions of all crystals. The MPB simulations capture the temporal evolution of the size and shape of ibuprofen crystals and their distributions at each time instance during the crystallization processes. The volume equivalent spherical diameter and crystal size distribution converted from MPB simulation are validated against the experimental studies on the 1 L scale size (Rashid et al. Chem. Eng. Res. Des. 2012, 90, 158-161), confirming the promise of this approach as a powerful simulation, optimization, and control tool for the digital design of precision pharmaceutical processes and products with the desirable properties, with potential applications in crystallization design for personalized medicines.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | Copyright © 2018 American Chemical Society. This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Industrial && Engineering Chemistry Research after peer review. To access the final edited and published work see https://doi.org/10.1021/acs.iecr.8b02140. |
Keywords: | Morphological Population Balance (MPB), Pharmaceutical Manufacture, Morphological Modelling, Batch Crystallisation, Ethanolic Solutions, Crystal Shape Distribution, Crystal Size Distribution, Ibuprofen |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 12 Dec 2018 09:55 |
Last Modified: | 05 Nov 2019 01:39 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.iecr.8b02140 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:139854 |