caa a22 4500 605513260 CHVBK 20210128100659.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2668-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2668-3 Retention-time prediction for polycyclic aromatic compounds in reversed-phase capillary electro-chromatography [Elektronische Daten] [Peter Feenstra, Heidrun Gruber-Wölfler, Michael Brunsteiner, Johannes Khinast] Log Po/w based models are often used for the retention time prediction of reversed phase liquid chromatography. Here, we present the investigation of the applicability of log Po/w based retention time predictions for the separation in capillary electro-chromatography (CEC). A test set of five polycyclic aromatic hydrocarbons was separated using two different stationary phases with three different mobile phases each. The resulting retention times were correlated with the experimental log Po/w values as well as with calculated log Po/w values. The used methods include quantitative structure property relationship (QSPR) models as well as molecular dynamic methods such as the linear interaction energy (LIE) or the Bennett acceptance ratio (BAR). The results indicate that rigorous simulation models are capable of accurately reproducing experimental results and that the electrophoretic mobility of analytes in CEC separations leads to significant deviations in the retention time prediction. Springer-Verlag Berlin Heidelberg, 2015 Electro-chromatography nationallicence Log P nationallicence Molecular dynamics nationallicence Partition coefficient nationallicence Simulation nationallicence Feenstra Peter Institute of Process and Particle Engineering, NAWI Graz, Graz University of Technology, TU Graz, Inffeldgasse 13, 8010, Graz, Austria aut Gruber-Wölfler Heidrun Institute of Process and Particle Engineering, NAWI Graz, Graz University of Technology, TU Graz, Inffeldgasse 13, 8010, Graz, Austria aut Brunsteiner Michael Research Center Pharmaceutical Engineering, Inffeldgasse 13, 8010, Graz, Austria aut Khinast Johannes Institute of Process and Particle Engineering, NAWI Graz, Graz University of Technology, TU Graz, Inffeldgasse 13, 8010, Graz, Austria aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-9 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2668-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2668-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Feenstra Peter Institute of Process and Particle Engineering, NAWI Graz, Graz University of Technology, TU Graz, Inffeldgasse 13, 8010, Graz, Austria aut NATIONALLICENCE 700 1- Gruber-Wölfler Heidrun Institute of Process and Particle Engineering, NAWI Graz, Graz University of Technology, TU Graz, Inffeldgasse 13, 8010, Graz, Austria aut NATIONALLICENCE 700 1- Brunsteiner Michael Research Center Pharmaceutical Engineering, Inffeldgasse 13, 8010, Graz, Austria aut NATIONALLICENCE 700 1- Khinast Johannes Institute of Process and Particle Engineering, NAWI Graz, Graz University of Technology, TU Graz, Inffeldgasse 13, 8010, Graz, Austria aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-9 1610-2940 21:5<1 2015 21 894