TY - JOUR
T1 - Analysis of Multiple Solvation Interactions of Methotrexate and Ammonium Based Ionic Liquids Using COSMO-RS
AU - Lotfi, Meysam
AU - Moniruzzaman, Muhammad
AU - Mutalib, M. I.Abdul
AU - Wilfred, Cecilia Devi
AU - Alitheen, Noorjahan Banu
AU - Goto, Masahiro
N1 - Publisher Copyright:
© 2016 The Authors. Published by Elsevier Ltd.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2016
Y1 - 2016
N2 - Solubility prediction of methotrexate (a pharmaceutical compound) in ammonium based ionic liquids has been investigated in this study using COSMO-RS. We examined the effect of anion and related interaction energies (misfit, H-bonding and van der Waals interaction energy) on the solubility of methotrexate (MTX) in ammonium based ionic liquids. COSMO-RS model is a physically admissible computational procedure and favorably it doesn't need the experimental data, so these traits make COSMO-RS a superior and practicable replacement for solubility calculations in ionic liquids. Our promising results showed that the methotrexate solubility highly depends on anionic part of ionic liquids, also we found out that the H-bonding interaction energy is the most controlling interaction for ionic liquids which is pursued by misfit and van der Waals interaction energy. This work results may be significant to improve our comprehending of solute solubility interactions in ionic liquids.
AB - Solubility prediction of methotrexate (a pharmaceutical compound) in ammonium based ionic liquids has been investigated in this study using COSMO-RS. We examined the effect of anion and related interaction energies (misfit, H-bonding and van der Waals interaction energy) on the solubility of methotrexate (MTX) in ammonium based ionic liquids. COSMO-RS model is a physically admissible computational procedure and favorably it doesn't need the experimental data, so these traits make COSMO-RS a superior and practicable replacement for solubility calculations in ionic liquids. Our promising results showed that the methotrexate solubility highly depends on anionic part of ionic liquids, also we found out that the H-bonding interaction energy is the most controlling interaction for ionic liquids which is pursued by misfit and van der Waals interaction energy. This work results may be significant to improve our comprehending of solute solubility interactions in ionic liquids.
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U2 - 10.1016/j.proeng.2016.06.464
DO - 10.1016/j.proeng.2016.06.464
M3 - Conference article
AN - SCOPUS:85013983256
SN - 1877-7058
VL - 148
SP - 459
EP - 466
JO - Procedia Engineering
JF - Procedia Engineering
T2 - 4th International Conference on Process Engineering and Advanced Materials, ICPEAM 2016
Y2 - 15 August 2016 through 17 August 2016
ER -