Analysis of Multiple Solvation Interactions of Methotrexate and Ammonium Based Ionic Liquids Using COSMO-RS

Meysam Lotfi, Muhammad Moniruzzaman, M. I.Abdul Mutalib, Cecilia Devi Wilfred, Noorjahan Banu Alitheen, Masahiro Goto

    Research output: Contribution to journalConference articlepeer-review

    10 Citations (Scopus)


    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.

    Original languageEnglish
    Pages (from-to)459-466
    Number of pages8
    JournalProcedia Engineering
    Publication statusPublished - 2016
    Event4th International Conference on Process Engineering and Advanced Materials, ICPEAM 2016 - Kuala Lumpur, Malaysia
    Duration: Aug 15 2016Aug 17 2016

    All Science Journal Classification (ASJC) codes

    • General Engineering


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