Reliability of protonation constants of vildagliptin dimers by the regression analysis of pH-titration data View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2013-07

AUTHORS

Milan Meloun, Zuzana Ferenčíková, Irena Niesnerová, Tomáš Pekárek

ABSTRACT

Protonation constants of protonated monomers and dimers of the vildagliptin are determined potentiometrically. For the low concentration cL = 3.3 mmol dm−3 the monomers L and LH dominate, while for a higher concentration cL = 6.3 mmol dm−3 the dimers L2H2, L2H3, L2H4 and L2H are mainly present. The algorithm used has little influence on the precision of the formation constants in comparison with the reproducibility of the titration. The mixed protonation constants of vildagliptin dimers LqHr at various temperatures are determined using FBSTAC4 and HYPERQUAD regression analysis of the potentiometric titration data. The accuracy of the protonation constants log10 βqr depends on the accuracy of the group parameters. As two group parameters L0, HT are ill conditioned in a model, their determination is therefore uncertain; both can significantly cause a systematic error in the estimated common parameters log10 βqr. Using various regression diagnostics the goodness-of-fit proves the reliability of all parameter estimates. A rough estimation of thermodynamic enthalpies ΔH0 (kJ mol−1) and entropies ΔS0 (J K−1 mol−1) is determined from the temperature variation of protonation constants. The enthalpy shows the protonation process is exothermic, and the entropy indicates that it is spontaneous. More... »

PAGES

1101-1111

Identifiers

URI

http://scigraph.springernature.com/pub.10.2478/s11532-013-0244-1

DOI

http://dx.doi.org/10.2478/s11532-013-0244-1

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1015448972


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