Cross-Pharma Collaboration for the Development of a Simulation Tool for the Model-Based Digital Design of Pharmaceutical Crystallization Processes (CrySiV)

软件 计算机科学 可视化 软件开发 过程(计算) 软件工程 数据挖掘 操作系统 程序设计语言
作者
Botond Szilágyi,Wei-Lee Wu,Ayşe Eren,Jaron Mackey,Shivani Kshirsagar,Emőke Szilágyi,Iben Østergaard,Haiyan Qu,Kushal Sinha,Laurie B. Mlinar,Daniel A. Pohlman,Jie Chen,Nandkishor K. Nere,Moussa Boukerche,Akshay Korde,Ryan Ellis,Michael A. Lovette,Simon Black,Anna Jawor-Baczynska,Huayu Li,Bing‐Shiou Yang,Erwin Irdam,Daniel B. Patience,Rahn McKeown,Megan A. Ketchum,Daniel A. Green,Venkata Ramana Reddy,Christopher S. Polster,Christopher L. Burcham,Daniel J. Jarmer,Jeremy M. Merritt,Aaron Cote,E. B. Sirota,Lorenzo Codan,Jochen Schoell,Yiqing C. Liu,Kevin P. Girard,Samir A. Kulkarni,Yihui Yang,Justin L. Quon,Zoltán K. Nagy
出处
期刊:Crystal Growth & Design [American Chemical Society]
卷期号:21 (11): 6448-6464 被引量:16
标识
DOI:10.1021/acs.cgd.1c00904
摘要

Precompetitive collaborations on new enabling technologies for research and development are becoming popular among pharmaceutical companies. The Enabling Technologies Consortium (ETC), a precompetitive collaboration of leading innovative pharmaceutical companies, identifies and executes projects, often with third-party collaborators, to develop new tools and technologies of mutual interest. Here, we report the results of one of the first ETC projects: the development of a user-friendly population balance model (PBM)-based crystallization simulator software. This project required the development of PBM software with integrated experimental data handling, kinetic parameter regression, interactive process simulation, visualization, and optimization capabilities incorporated in a computationally efficient and robust software platform. Inputs from a team of experienced scientists at 10 ETC member companies helped define a set of software features that guided a team of crystallization modelers to develop software incorporating these features. Communication, continuous testing, and feedback between the ETC and the academic team facilitated the software development. The product of this project, a software tool called CrySiV, an acronym for Crystallization Simulation and Visualization, is reported herein. Currently, CrySiV can be used for cooling, antisolvent, and combined cooling and antisolvent crystallization processes, with primary and secondary nucleation, growth, dissolution, agglomeration, and breakage of crystals. This paper describes the features and the numerical methods of the software and presents two case studies demonstrating its use for parameter estimation. In the first case study, a simulated data set is used to demonstrate the capabilities of the software to find kinetic parameters and its goodness of fit to a known solution. In the second case study, the kinetics of an antisolvent crystallization of indomethacin from a ternary solvent system are estimated, providing a practical example of the tool.
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