Partition coefficients of alkyl parabens and ibuprofen in micellar systems

The partitioning of alkyl parabens and ibuprofen in aqueous solutions of nonionic and ionic surfactants is studied experimentally and via a priori predictions using the COSMO-RS model. The effects of organic (Bu4NBr) and inorganic (NaCl) electrolytes are examined. Addition of NaCl results in a slight increase in the partition coefficients of parabens in solutions of octylphenolpoly(ethyleneglycolether) and a more pronounced increase in the sodium dodecyl sulfate (SDS) system. The partition coefficients of ibuprofen increase on addition of NaCl to aqueous solutions of SDS and decrease if Bu4NBr is added to dodecyl trimethyl ammonium bromide (DTAB) solutions. Good agreement between experimental and calculated data shows a high potential of COSMO-RS in the prediction of micelle/water partition coefficients in the presence of electrolytes and makes it a valuable tool in drug and drug-carrier design as well as in optimizing micellar reactions or micelle-enhanced separation processes.

Subjects

COSMO-RS

Electrolytes

Micelle/water partition coefficients

Solubility measurements

Ultrafiltration

DDC Class

540: Chemie

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Partition coefficients of alkyl parabens and ibuprofen in micellar systems