The thermodynamic dissociation constants of butorphanol and zolpidem by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F11%3A39883424" target="_blank" >RIV/00216275:25310/11:39883424 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/je101000t" target="_blank" >http://dx.doi.org/10.1021/je101000t</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/je101000t" target="_blank" >10.1021/je101000t</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The thermodynamic dissociation constants of butorphanol and zolpidem by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data

Popis výsledku v původním jazyce

The mixed dissociation constants of two drugs-butorphanol and zolpidem-at temperatures of (25 and 37) C were determined with the use of multiwavelength and multivariate treatments of spectral data using SPECFIT/32 and SQUAD(84) nonlinear regression. Thethermodynamic dissociation constant pKa T was estimated by nonlinear regression of {pKa, I} data at (25 and 37)C. The proposed procedure involves chemical model building, calculating the concentration profiles, and fitting the protonation constants of the chemical model to multiwavelength and multivariate data measured. If the proposed protonation model represents the data adequately, the residuals should form a random pattern with a normal distributionN(0, s2), with the residual mean equal to zero, andthe standard deviation of residuals being near to experimental noise. PALLAS and MARVIN predict pKa based on the structural formulas of drug compounds in agreement with the experimental value.

Název v anglickém jazyce

The thermodynamic dissociation constants of butorphanol and zolpidem by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data

Popis výsledku anglicky

The mixed dissociation constants of two drugs-butorphanol and zolpidem-at temperatures of (25 and 37) C were determined with the use of multiwavelength and multivariate treatments of spectral data using SPECFIT/32 and SQUAD(84) nonlinear regression. Thethermodynamic dissociation constant pKa T was estimated by nonlinear regression of {pKa, I} data at (25 and 37)C. The proposed procedure involves chemical model building, calculating the concentration profiles, and fitting the protonation constants of the chemical model to multiwavelength and multivariate data measured. If the proposed protonation model represents the data adequately, the residuals should form a random pattern with a normal distributionN(0, s2), with the residual mean equal to zero, andthe standard deviation of residuals being near to experimental noise. PALLAS and MARVIN predict pKa based on the structural formulas of drug compounds in agreement with the experimental value.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/NS9831" target="_blank" >NS9831: Zefektivnění laboratorních vyšetření v endokrinologii metodami vícerozměrné analýzy dat</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical and Engineering Data

ISSN

0021-9568

e-ISSN

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Svazek periodika

56

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

1009-1019

Kód UT WoS článku

000289403300041

EID výsledku v databázi Scopus

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