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Retention–property relationships of 1,2,4‐triazoles by micellar and reversed‐phase liquid chromatography
Author(s) -
Janicka Małgorzata,
PachutaStec Anna
Publication year - 2014
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.201400192
Subject(s) - chromatography , chemistry , micellar liquid chromatography , in silico , phase (matter) , high performance liquid chromatography , reversed phase chromatography , micelle , organic chemistry , biochemistry , aqueous solution , gene
The properties of 21 1,2,4‐triazoles, relevant to their pharmacokinetics, were investigated using experimental methods and in silico calculations. The lipophilicities of the compounds were determined experimentally using reversed‐phase chromatography and liquid chromatography with micellar mobile phases, or they were calculated in silico from their molecular structures. In the reversed‐phase technique, an octadecylsilyl, immobilized artificial membrane and immobilized cholesterol were used as the stationary phases. Biological descriptors of compounds, i.e. log BB, log K HSA , Caco ‐ 2, and f u,brain , were determined in silico by using ACD/Percepta software. Principal component analysis was used to indicate similarities between chromatographic, partitioning, and biological variables. Highly significant relationships were determined to exist between the chromatographic parameters and the biological descriptors, especially for log BB and log K HSA . The chromatographic parameters measured on the cholesterol column were recommended for use in predicting the lipophilic and biological properties of the 1,2,4‐triazoles that were tested.