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

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-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 languageEnglish
Title of host publicationProceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27)
EditorsAntonio Espuña, Moisès Graells, Luis Puigjaner
Volume40
PublisherElsevier
Publication date2017
Edition1
Pages247-252
ISBN (Print)9780444639653
ISBN (Electronic)9780444639707
DOIs
Publication statusPublished - 2017
Event27th European Symposium on Computer Aided Process Engineering - Barcelona, Spain
Duration: 1 Oct 20175 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

Conference27th European Symposium on Computer Aided Process Engineering
Number27
CountrySpain
CityBarcelona
Period01/10/201705/10/2017
Internet address

Keywords

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

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