About: Oligomers-Model Building in Protonation Equilibria of Sitagliptin

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://link.springer.com/article/10.2478%2Fs11532-013-0304-6
Description	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 c(L) = 1.1 mmol kg(-1) the monomers L, LH, LH2, LH3 and LH4 dominate, while for a concentration range from c(L) = 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 beta(qr) depends on the accuracy of the group parameters. As two group parameters c(L,0), c(H,T) are ill-conditioned in a model, their determination is therefore uncertain: both can significantly cause a systematic error in the estimated common parameters log(10)beta(qr). Fitness tests using regression diagnostics have proven the reliability of the parameter estimates. 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 c(L) = 1.1 mmol kg(-1) the monomers L, LH, LH2, LH3 and LH4 dominate, while for a concentration range from c(L) = 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 beta(qr) depends on the accuracy of the group parameters. As two group parameters c(L,0), c(H,T) are ill-conditioned in a model, their determination is therefore uncertain: both can significantly cause a systematic error in the estimated common parameters log(10)beta(qr). Fitness tests using regression diagnostics have proven the reliability of the parameter estimates. (en)
Title	Oligomers-Model Building in Protonation Equilibria of Sitagliptin Oligomers-Model Building in Protonation Equilibria of Sitagliptin (en)
skos:prefLabel	Oligomers-Model Building in Protonation Equilibria of Sitagliptin Oligomers-Model Building in Protonation Equilibria of Sitagliptin (en)
skos:notation	RIV/00216275:25310/13:39896226!RIV14-MSM-25310___
http://linked.open...avai/predkladatel	Fakulta chemicko-technologická
http://linked.open...avai/riv/aktivita	I S
http://linked.open...avai/riv/aktivity	I, S
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Niesnerová, Irena Ferenčíková, Zuzana Meloun, Milan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Pardubice / Fakulta chemicko-technologická
http://linked.open...dnocenehoVysledku	93596
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/13:39896226
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	protonation constant; sitagliptin phosphate; dimer; curve fitting; pH-titration; regression analysis (en)
http://linked.open.../riv/klicoveSlovo	curve fitting regression analysis protonation constant dimer pH-titration sitagliptin phosphate
http://linked.open...odStatuVydavatele	PL - Polská republika
http://linked.open...ontrolniKodProRIV	[9BDC22642C7F]
http://linked.open...i/riv/nazevZdroje	Central European Journal of Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	11
http://linked.open...iv/tvurceVysledku	Pekárek, Tomáš Ferenčíková, Zuzana Meloun, Milan Niesnerová, Irena
http://linked.open...ain/vavai/riv/wos	000324816000010
issn	1895-1066
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.2478/s11532-013-0304-6
http://localhost/t...ganizacniJednotka	25310

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