Enthalpy-Entropy Compensation for Some Drugs Dissociation in Aqueous Solutions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F12%3A39894679" target="_blank" >RIV/00216275:25310/12:39894679 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.fluid.2012.05.011" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2012.05.011</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.fluid.2012.05.011" target="_blank" >10.1016/j.fluid.2012.05.011</a>
Alternative languages
Result language
angličtina
Original language name
Enthalpy-Entropy Compensation for Some Drugs Dissociation in Aqueous Solutions
Original language description
The observed enthalpy-entropy compensation seems to be strongly indicative of a common mechanism of drugs dissociation. The regression triplet (data, model, method) is used for the estimation of dependencies between thermodynamic parameters Delta H-0, Delta S-0, Delta G(0) derived from dissociation constant measurements at two different temperatures and Van't Hoff equation. The orthogonal regression analysis involves 87 experimental pK(a) values performed on 44 drugs to give unbiased parameter estimatesfor a linear dependence Delta H-0 = 40.43 + 0.966 T Delta S-0 with the Pearson's correlation coefficient r = 0.8953. The standard free energy change Delta G(0) for the dissociation reaction may be decomposed on Delta H-0 vs. pK(a) dependence and T DeltaS-0 vs. pK(a) dependence. The Delta H-0 is sensitive to changes in pK(a) because of electrostatic effects. Increasing the Bronsted basicity of the drug causes an increase of the Delta H-0 term and decreases the T Delta S-0 term. When Del
Czech name
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Czech description
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Classification
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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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fluid Phase Equilibria
ISSN
0378-3812
e-ISSN
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Volume of the periodical
328
Issue of the periodical within the volume
August
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
11
Pages from-to
31-41
UT code for WoS article
000307132900006
EID of the result in the Scopus database
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