eprintid: 7434
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/00/74/34
datestamp: 2023-11-09 16:19:14
lastmod: 2023-11-09 16:19:14
status_changed: 2023-11-09 16:09:22
type: conference_item
metadata_visibility: show
creators_name: Lotfi, M.
creators_name: Moniruzzaman, M.
creators_name: Mutalib, M.I.A.
creators_name: Wilfred, C.D.
creators_name: Alitheen, N.B.
creators_name: Goto, M.
title: Analysis of Multiple Solvation Interactions of Methotrexate and Ammonium Based Ionic Liquids Using COSMO-RS
ispublished: pub
keywords: Hydrogen bonds; Liquids; Process engineering; Solubility; Van der Waals forces, ammonium based; COSMO-RS; H-bonding; methotrexate; misfit; Van der waals, Ionic liquids
note: cited By 9; Conference of 4th International Conference on Process Engineering and Advanced Materials, ICPEAM 2016 ; Conference Date: 15 August 2016 Through 17 August 2016; Conference Code:131138
abstract: 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. © 2016 The Authors. Published by Elsevier Ltd.
date: 2016
publisher: Elsevier Ltd
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85013983256&doi=10.1016%2fj.proeng.2016.06.464&partnerID=40&md5=4052a1558707635be92aca18d778abff
id_number: 10.1016/j.proeng.2016.06.464
full_text_status: none
publication: Procedia Engineering
volume: 148
pagerange: 459-466
refereed: TRUE
issn: 18777058
citation:   Lotfi, M. and Moniruzzaman, M. and Mutalib, M.I.A. and Wilfred, C.D. and Alitheen, N.B. and Goto, M.  (2016) Analysis of Multiple Solvation Interactions of Methotrexate and Ammonium Based Ionic Liquids Using COSMO-RS.  In: UNSPECIFIED.