Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes

Lukasz Ruszczynski; Alexandr Zubov; Gürkan Sin; Jens Abildskov

doi:10.1016/B978-0-444-63965-3.50043-X

Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes

Lukasz Ruszczynski
, Alexandr Zubov
, Gürkan Sin
, Jens Abildskov

Department of Chemical and Biochemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

Abstract

This study presents methods for prediction of thermodynamic properties required in development of models for drug skin permeation processes, such as drug solubilities and partition coefficients. For evaluation of these properties, ab initio models such as COSMO-SAC can assist in providing a thermodynamically consistent framework. Recently, a model based on fluctuation theory (FST) of solutions for solid- and liquid-liquid equilibria data correlation has been developed. With a well-established methodology for generating reliable initial parameters used in parameter estimation, this model provides a simple framework for correlation and evaluation of existing data.

Original language	English
Title of host publication	Proceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27)
Editors	Antonio Espuña, Moisès Graells, Luis Puigjaner
Volume	40
Publisher	Elsevier
Publication date	2017
Edition	1
Pages	247-252
ISBN (Print)	9780444639653
ISBN (Electronic)	9780444639707
DOIs	https://doi.org/10.1016/B978-0-444-63965-3.50043-X
Publication status	Published - 2017
Event	27th European Symposium on Computer Aided Process Engineering - Barcelona, Spain Duration: 1 Oct 2017 → 5 Oct 2017 Conference number: 27 https://www.elsevier.com/books/27th-european-symposium-on-computer-aided-process-engineering/espuna/978-0-444-63965-3

Conference

Conference	27th European Symposium on Computer Aided Process Engineering
Number	27
Country/Territory	Spain
City	Barcelona
Period	01/10/2017 → 05/10/2017
Internet address	https://www.elsevier.com/books/27th-european-symposium-on-computer-aided-process-engineering/espuna/978-0-444-63965-3

Keywords

APIs solubility
Partition coefficient
COSMO-SAC
Fluctuation solution theory
Correlation model

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10.1016/B978-0-444-63965-3.50043-X

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Ruszczynski, L., Zubov, A., Sin, G., & Abildskov, J. (2017). Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes. In A. Espuña, M. Graells, & L. Puigjaner (Eds.), Proceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27) (1 ed., Vol. 40, pp. 247-252). Elsevier. https://doi.org/10.1016/B978-0-444-63965-3.50043-X

Ruszczynski, Lukasz ; Zubov, Alexandr ; Sin, Gürkan et al. / Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes. Proceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27). editor / Antonio Espuña ; Moisès Graells ; Luis Puigjaner. Vol. 40 1. ed. Elsevier, 2017. pp. 247-252

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abstract = "This study presents methods for prediction of thermodynamic properties required in development of models for drug skin permeation processes, such as drug solubilities and partition coefficients. For evaluation of these properties, ab initio models such as COSMO-SAC can assist in providing a thermodynamically consistent framework. Recently, a model based on fluctuation theory (FST) of solutions for solid- and liquid-liquid equilibria data correlation has been developed. With a well-established methodology for generating reliable initial parameters used in parameter estimation, this model provides a simple framework for correlation and evaluation of existing data. ",

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Ruszczynski, L, Zubov, A, Sin, G & Abildskov, J 2017, Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes. in A Espuña, M Graells & L Puigjaner (eds), Proceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27). 1 edn, vol. 40, Elsevier, pp. 247-252, 27th European Symposium on Computer Aided Process Engineering, Barcelona, Spain, 01/10/2017. https://doi.org/10.1016/B978-0-444-63965-3.50043-X

Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes. / Ruszczynski, Lukasz; Zubov, Alexandr; Sin, Gürkan et al.
Proceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27). ed. / Antonio Espuña; Moisès Graells; Luis Puigjaner. Vol. 40 1. ed. Elsevier, 2017. p. 247-252.

Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

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AB - This study presents methods for prediction of thermodynamic properties required in development of models for drug skin permeation processes, such as drug solubilities and partition coefficients. For evaluation of these properties, ab initio models such as COSMO-SAC can assist in providing a thermodynamically consistent framework. Recently, a model based on fluctuation theory (FST) of solutions for solid- and liquid-liquid equilibria data correlation has been developed. With a well-established methodology for generating reliable initial parameters used in parameter estimation, this model provides a simple framework for correlation and evaluation of existing data.

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Ruszczynski L, Zubov A, Sin G , Abildskov J. Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes. In Espuña A, Graells M, Puigjaner L, editors, Proceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27). 1 ed. Vol. 40. Elsevier. 2017. p. 247-252 doi: 10.1016/B978-0-444-63965-3.50043-X

Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes

Abstract

Conference

Keywords

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