Predicting self-diffusion coefficients in semi-crystalline and amorphous solid dispersions using free volume theory

[Display omitted] The self-diffusion coefficient of active ingredients (AI) in polymeric solid dispersions is one of the essential parameters for the rational formulation design in life sciences. Measuring this parameter for products in their application temperature range can, however, be difficult...

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Bibliographic Details
Published in:European journal of pharmaceutics and biopharmaceutics 2023-09, Vol.190, p.107-120
Main Authors: Mansuri, Ali, Völkel, Milan, Mihiranga, Dilshan, Feuerbach, Tim, Winck, Judith, Vermeer, Arnoldus W.P., Hoheisel, Werner, Thommes, Markus
Format: Article
Language:English
Subjects:
Amorphous polymers
Diffusion
Drug diffusion coefficient
Fragility
Free volume theory
Molecular mobility
Semi-crystalline polymers
Solid dispersions
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Summary:[Display omitted] The self-diffusion coefficient of active ingredients (AI) in polymeric solid dispersions is one of the essential parameters for the rational formulation design in life sciences. Measuring this parameter for products in their application temperature range can, however, be difficult to realise and time-consuming (due to the slow kinetics of diffusion). The aim of this study is to present a simple and time-saving platform for predicting the AI self-diffusivity in amorphous and semi-crystalline polymers on the basis of a modified version of Vrentas’ and Duda’s free volume theory (FVT) [A. Mansuri, M. Völkel, T. Feuerbach, J. Winck, A.W.P. Vermeer, W. Hoheisel, M. Thommes, Modified free volume theory for self-diffusion of small molecules in amorphous polymers, Macromolecules. (2023)]. The predictive model discussed in this work requires pure-component properties as its input and covers the approximate temperature range of T 
ISSN:0939-6411
1873-3441
DOI:10.1016/j.ejpb.2023.07.001