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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
The thermodynamic dissociation constants of butorphanol and zolpidem by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/NS9831" target="_blank" >NS9831: Optimization of laboratory examinations in endocrinology using multivariate statistics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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