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dc.contributor.authorNiederquell, Andreas
dc.contributor.authorKuentz, Martin
dc.date.accessioned2020-02-06T11:02:25Z
dc.date.available2020-02-06T11:02:25Z
dc.date.issued2019-01-04
dc.identifier.doi10.3390/pharmaceutics11010017
dc.identifier.urihttps://irf.fhnw.ch/handle/11654/30426
dc.description.abstractPartial solvation parameters (PSP) have much in common with the Hansen solubility parameter or with a linear solvation energy relationship (LSER), but there are advantages based on the sound thermodynamic basis. It is, therefore, surprising that PSP has so far not been harnessed in pharmaceutics for the selection of excipients or property estimation of formulations and their components. This work introduces PSP calculation for drugs, where the raw data were obtained from inverse gas chromatography. It was shown that only a few probe gases were needed to get reasonable estimates of the drug PSPs. Interestingly, an alternative calculation of LSER parameters in silico did not reflect the experimentally obtained activity coefficients for all probe gases as well, which was attributed to the complexity of the drug structures. The experimental PSPs were proven to be helpful in predicting drug solubility in various solvents and the PSP framework allowed calculation of the different surface energy contributions. A specific benefit of PSP is that parameters can be readily converted to either classical solubility or LSER parameters. Therefore, PSP is not just about a new definition of solvatochromic parameters, but the underlying thermodynamics provides a unified approach, which holds much promise for broad applications in pharmaceutics.en_US
dc.description.urihttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC6359455/en_US
dc.language.isoenen_US
dc.relation.ispartofPharmaceuticsen_US
dc.accessRightsAnonymous*
dc.subjectdrugen_US
dc.subjectpartial solvation parametersen_US
dc.subjectsolubilityen_US
dc.subjectsurface energyen_US
dc.subjectthermodynamicsen_US
dc.titlePartial Solvation Parameters of Drugs as a New Thermodynamic Tool for Pharmaceuticsen_US
dc.type01 - Zeitschriftenartikel, Journalartikel oder Magazin*
dc.volume11en_US
dc.issue1en_US
dc.audienceScienceen_US
fhnw.publicationStatePublisheden_US
fhnw.ReviewTypeAnonymous ex ante peer review of a complete publicationen_US
fhnw.InventedHereYesen_US
fhnw.PublishedSwitzerlandYesen_US
fhnw.IsStudentsWorknoen_US
fhnw.publicationOnlineJaen_US


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