Dataset Information

Predicting the Water Sorption in ASDs.

ABSTRACT: Water decreases the stability of amorphous solid dispersions (ASDs) and water sorption is, therefore, unwanted during ASD storage. This work suggests a methodology to predict the water-sorption isotherms and the water-sorption kinetics in amorphous pharmaceutical formulations like ASDs. We verified the validity of the proposed methodology by measuring and predicting the water-sorption curves in ASD films of polyvinylpyrrolidone-based polymers and of indomethacin. This way, the extent and the rate of water sorption in ASDs were predicted for drug loads of 0.2 and 0.5 as well as in the humidity range from 0 to 0.9 RH at 25 °C. The water-sorption isotherms and the water-sorption kinetics in the ASDs were predicted only based on the water-sorption isotherms and water-sorption kinetics in the neat polymer on the one hand and in the neat active pharmaceutical ingredient (API) on the other hand. The accurate prediction of water-sorption isotherms was ensured by combining the Perturbed-Chain Statistical Association Theory (PC-SAFT) with the Non-Equilibrium Thermodynamics of Glassy Polymers (NET-GP) approach. Water-sorption kinetics were predicted using Maxwell-Stefan diffusion coefficients of water in the ASDs.

SUBMITTER: Borrmann D

PROVIDER: S-EPMC9230848 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Predicting the Water Sorption in ASDs.

Borrmann Dominik D Danzer Andreas A Sadowski Gabriele G

Pharmaceutics 20220531 6

Water decreases the stability of amorphous solid dispersions (ASDs) and water sorption is, therefore, unwanted during ASD storage. This work suggests a methodology to predict the water-sorption isotherms and the water-sorption kinetics in amorphous pharmaceutical formulations like ASDs. We verified the validity of the proposed methodology by measuring and predicting the water-sorption curves in ASD films of polyvinylpyrrolidone-based polymers and of indomethacin. This way, the extent and the rat ...[more]

PMID: 35745753

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Project description:Various sorption processes affect leaching of per- and polyfluoroalkyl substances (PFAS) such as PFOA and PFOS. The objectives of this study are to (1) compare rate-limited leaching in column and lysimeter experiments, (2) investigate the relevance of sorption to air-water interfaces (AWI), and (3) examine colloid-facilitated transport as a process explaining early experimental breakthrough. A continuum model (CM) with two-domain sorption is used to simulate equilibrium and rate-limited sorption. A random walk particle tracking (PT) model was developed and applied to analyze complex leaching characteristics. Results show that sorption parameters derived from column experiments underestimate long-term PFOA leaching in lysimeter experiments due to early depletion, suggesting that transformation of precursors contributes to the observed long-term leaching in the lysimeters (approximately 0.003 µg/kg/d PFOA). Both models demonstrate that sorption to AWI is the dominant retention mechanism for PFOS in lysimeter experiments, with retardation due to AWI being 3 (CM) to 3.7 (PT) times higher than retardation due to solid phase sorption. Notably, despite a simplified conception of AWI sorption, the PT results are closer to the observations. The PT simulations demonstrate possible colloid-facilitated transport at early time; however, results using substance-specific varying transport parameters align better with the observations, which should be equal if colloid-facilitated transport without additional kinetics is the sole mechanism affecting early breakthrough. Possibly, rate-limited sorption to AWI is relevant during the early stages of the lysimeter experiment. Our findings demonstrate that rate-limited sorption is less relevant for long-term leaching under field conditions compared to transformation of precursors and that sorption to AWI can be the dominant retention mechanism on contaminated sites. Moreover, they highlight the potential of random walk particle tracking as a practical alternative to continuum models for estimating the relative contributions of various retention mechanisms.

Dataset Information

Predicting the Water Sorption in ASDs.

Publications

Predicting the Water Sorption in ASDs.

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