Chemometric outlook on correlations between retention parameters of polar and semipolar HPLC columns and physicochemical characteristics of ampholytic substances of biological and pharmaceutical relevance

Urszula Judycka , Karolina Jagiełło , Maciej Gromelski , Leszek Bober , Jerzy Błażejowski , Tomasz Puzyn


The Quantitative Property-Retention Relation (QPRR) approach was applied to analyze the correlations between the retention parameters of ampholytic, biologically active substances and their physicochemical (predicted/spectral) characteristics. The retention parameters were obtained for polar and semipolar HPLC columns at various compositions of mobile phases and pH conditions. These values are a unique collection of chromatographic parameters that are a measure of lipophilicity and, consequently, can be very helpful in assessing pharmacological potency of the compounds investigated. Three QPRR models that meet the predictive capability criteria were developed. The relationships can be used to gain pharmacologically interesting information on the biologically active ampholytic substances.
Author Urszula Judycka (FCh / DPCh / PK)
Urszula Judycka,,
- Pracownia Krystalochemii
, Karolina Jagiełło (FCh / DEChR / LECh)
Karolina Jagiełło,,
- Laboratory of Environmental Chemometrics
, Maciej Gromelski (FCh / DEChR / LECh)
Maciej Gromelski,,
- Laboratory of Environmental Chemometrics
, Leszek Bober
Leszek Bober,,
, Jerzy Błażejowski (FCh / DPCh / LRS)
Jerzy Błażejowski,,
- Laboratory of Rentgenography and Spectroscopy
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesStructural Chemistry, ISSN 1040-0400, (A 25 pkt)
Issue year2018
Publication size in sheets0.5
Keywords in EnglishHPLC with polar and semipolar columns, retention versus physicochemical (predicted/spectral) molecular characteristics, chemometric analysis, QPRR models, similarity analysis
ASJC Classification1606 Physical and Theoretical Chemistry; 3104 Condensed Matter Physics
Languageen angielski
LicenseJournal (articles only); published final; Uznanie Autorstwa (CC-BY); with publication
Score (nominal)25
Score sourcejournalList
ScoreMinisterial score = 25.0, 05-02-2020, ArticleFromJournal
Publication indicators WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 0.525; WoS Impact Factor: 2018 = 1.624 (2) - 2018=1.333 (5)
Citation count*1 (2020-03-25)
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