Chemometric approach to correlations between retention parameters of non-polar HPLC columns and physicochemical characteristics for ampholytic substances of biological and pharmaceutical relevance

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


The correlations between the retention parameters of forty ampholytic, biologically active and/or pharmaceutically relevant substances (obtained for three non-polar HPLC columns at various compositions of mobile phases and pH conditions: 2.5, 7.0, 11.5) and their thirty-two physicochemical (calculated/spectral) characteristics were investigated by applying chemometric methods of analysis. In three cases (among seven cases considered), Quantitative Property-Retention Relation (QPRR) models meeting the predictive capability criteria were developed (the values of R2, Q2CV, Q2Ext were higher than 0.76, 0.66 and 0.67, respectively, while values of RMSEC, RMSECV and RMSEExt were lower than 0.51, 0.65 and 0.65 in each developed model). These models create a useful platform for predicting retention parameters of untested chemicals and, to some extent, gaining pharmaceutically valuable information on the biologically active ampholytic substances based on their properties and the conditions of chromatographic separation.
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 seriesJournal of Chromatography B-Analytical Technologies in the Biomedical and Life Sciences, ISSN 1570-0232, (A 30 pkt)
Issue year2018
Publication size in sheets0.5
Keywords in Englishnon-polar HPLC columns, retention versus physicochemical (predicted/spectral) molecular characteristics, chemometric analysis, QPRR models, similarity analysis
ASJC Classification1307 Cell Biology; 1308 Clinical Biochemistry; 1303 Biochemistry; 2700 General Medicine; 1602 Analytical Chemistry
Languageen angielski
Score (nominal)30
Score sourcejournalList
ScoreMinisterial score = 30.0, 28-01-2020, ArticleFromJournal
Publication indicators WoS Citations = 1; Scopus SNIP (Source Normalised Impact per Paper): 2018 = 1.028; WoS Impact Factor: 2018 = 2.813 (2) - 2018=2.751 (5)
Citation count*3 (2020-03-25)
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