Oligomers-model building in protonation equilibria of sitagliptin View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2013-11

AUTHORS

Milan Meloun, Zuzana Ferenčíková, Irena Niesnerová, Tomáš Pekárek

ABSTRACT

Mixed protonation constants of sitagliptin phosphate at various ionic strengths I (mol kg−1) in range 0.01 and 0.50 and at 298.15 K are determined using FBSTAC4 and HYPERQUAD nonlinear regression analyses of the potentiometric titration curve. At a low concentration cL = 1.1 mmol kg−1 the monomers L, LH, LH2, LH3 and LH4 dominate, while for a concentration range from cL = 13.7 to 24.7 mmol kg−1 dimers L2H2, L2H3, L2H4 and L2H are mainly present. The regression programme has almost no influence on the precision of the protonation constants. The accuracy of the protonation constants log βqr depends on the accuracy of the group parameters. As two group parameters cL,0, cH,T are ill-conditioned in a model, their determination is therefore uncertain: both can significantly cause a systematic error in the estimated common parameters log10βqr. Fitness tests using regression diagnostics have proven the reliability of the parameter estimates. More... »

PAGES

1799-1807

Identifiers

URI

http://scigraph.springernature.com/pub.10.2478/s11532-013-0304-6

DOI

http://dx.doi.org/10.2478/s11532-013-0304-6

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1007038717


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