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Combining Morphological Population Balances with Face-Specific Growth Kinetics Data to Model and Predict the Crystallization Processes for Ibuprofen
Industrial & Engineering Chemistry Research ( IF 4.2 ) Pub Date : 2018-11-15 , DOI: 10.1021/acs.iecr.8b02140
C. Y. Ma 1 , K. J. Roberts 1
Affiliation  

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.

中文翻译:

将形态种群平衡与特定于面孔的生长动力学数据相结合,以建模和预测布洛芬的结晶过程

在理解和控制颗粒形状和大小以优化制造过程的效率和配制药物的最终特性方面,提供了一种利用形态种群平衡(MPB)建模药物制造过程的路线图。这适用于从将MPB与已知的晶体形态组合和相关联的特定面部生长动力学过饱和乙醇溶液(Nguyen等人的布洛芬的药物化合物的批量冷却结晶。CrystEngComm 201416(4568-4586)来预测所有晶体的形状和尺寸分布的时间演变。MPB模拟捕获了布洛芬晶体的大小和形状的时间演变及其在结晶过程中每个时间点的分布。等效球直径和晶体尺寸分布从MPB模拟转换的体积是针对1升规模大小的实验研究验证(Rashid等人,化学工程RES。德。 201290(158-161),证实了这种方法的前景,认为它是功能强大的仿真,优化和控制工具,可用于具有所需特性的精密制药过程和产品的数字化设计,并在个性化药物的结晶设计中具有潜在的应用前景。
更新日期:2018-11-15
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