COSMO-RS and UNIFAC in Prediction of Micelle/Water Partition Coefficients
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- 作者：Liudmila Mokrushina ; Matthias Buggert ; Irina Smirnova ; Wolfgang Arlt ; Reinhard Schomä ; cker
- 刊名：Industrial & Engineering Chemistry Research
- 出版年：2007
- 出版时间：September 26, 2007
- 年：2007
- 卷：46
- 期：20
- 页码：6501 - 6509
- 全文大小：171K
- 年卷期：v.46,no.20(September 26, 2007)
- ISSN：1520-5045
文摘
Partitioning of active agents between polar and nonpolar phases has a key role in the early stage of drug anddrug-carrier design in the pharmaceuticals industry, as well as for separation of products in biosynthesis. Inthe present paper, the group-contribution Universal Quasi-Chemical Functional-Group Activity Coefficient(UNIFAC) and the a priori Conductor-like Screening Model for Real Solvents (COSMO-RS) models areapplied to predict micelle/water partition coefficients. The models allow predictions based only on the molecularstructure. The practical implementation of the models is examined by studying several homologous series oforganic solutes in aqueous solutions of non-ionic (polyethoxy alcohols) and ionic surfactants (sodium dodecylsulfate (SDS)). Good quantitative agreement with experimental data from the literature has been achieved.Factors that seem to be important in the calculation and to influence the prediction results are discussed.Among these are interfacial contribution and conformation analysis. Compared to UNIFAC, the COSMO-RSmethod opens up new perspectives, because ionic components, steric isomers, and inorganics can be modeled.