Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water

Determination of solubility data either through experimental or model based approaches become a necessity in crystallization of pharmaceutical compound. The current work predicts the mefenamic acid solubility and molecular interaction energy, namely electrostatic (HMF), hydrogen bonding (H-HB) and v...

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Main Authors:	Abdul Mudalip, Siti Kholijah, Abu Bakar, Mohd Rushdi, Jamal, Parveen, Adam, Fatmawati
Format:	Article
Language:	English English English
Published:	American Chemical Society 2019
Subjects:	RS192 Materia Medica-Pharmaceutical Technology TP155 Chemical engineering
Online Access:	http://irep.iium.edu.my/69833/ http://irep.iium.edu.my/69833/ http://irep.iium.edu.my/69833/ http://irep.iium.edu.my/69833/1/69833_Prediction%20of%20mefenamic%20acid%20solubility.pdf http://irep.iium.edu.my/69833/2/69833_Prediction%20of%20mefenamic%20acid%20solubility_SCOPUS.pdf http://irep.iium.edu.my/69833/3/69833_Prediction%20of%20mefenamic%20acid%20solubility_WOS.pdf

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spelling	iium-698332019-07-31T05:54:57Z http://irep.iium.edu.my/69833/ Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water Abdul Mudalip, Siti Kholijah Abu Bakar, Mohd Rushdi Jamal, Parveen Adam, Fatmawati RS192 Materia Medica-Pharmaceutical Technology TP155 Chemical engineering Determination of solubility data either through experimental or model based approaches become a necessity in crystallization of pharmaceutical compound. The current work predicts the mefenamic acid solubility and molecular interaction energy, namely electrostatic (HMF), hydrogen bonding (H-HB) and van der Waals (H-vdW) in different solvents at temperatures from 298 to 323 K using Conductor-like Screening Model for Real Solvents (COSMO-RS). The solvents used were N, N-dimethylacetamide, N,N-dimethylformamide, acetone, ethyl acetate, ethanol, iso-propyl alcohol, n-hexane, n-heptane, cyclohexane and water. The Gibbs free energy of fusion required in COSMO-RS computation was determined using differential scanning calorimetry and reference solubility method. The accuracy of methods employed in prediction of solubility were evaluated using mean squared quadratic error (MSE). The mefenamic acid solubility predicted using COSMO-RS with reference solubility method showed a small MSE value, which was less than 2%. The predicted solubility also follows the same trend as the experimental values and increases with temperature. The predicted H-HB energy and Gibbs free energy changes of mefenamic acid dissolution in the solvents studied highly influence the solubility data. Therefore, COSMO-RS with reference solubility method is promising approach to predict solubility and intermolecular interaction energy of mefenamic acid in different solvents. American Chemical Society 2019-01-16 Article PeerReviewed application/pdf en http://irep.iium.edu.my/69833/1/69833_Prediction%20of%20mefenamic%20acid%20solubility.pdf application/pdf en http://irep.iium.edu.my/69833/2/69833_Prediction%20of%20mefenamic%20acid%20solubility_SCOPUS.pdf application/pdf en http://irep.iium.edu.my/69833/3/69833_Prediction%20of%20mefenamic%20acid%20solubility_WOS.pdf Abdul Mudalip, Siti Kholijah and Abu Bakar, Mohd Rushdi and Jamal, Parveen and Adam, Fatmawati (2019) Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water. Industrial & Engineering Chemistry Research, 58 (2). pp. 762-770. ISSN 0888-5885 https://pubs.acs.org/doi/10.1021/acs.iecr.8b02722 10.1021/acs.iecr.8b02722
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English English
topic	RS192 Materia Medica-Pharmaceutical Technology TP155 Chemical engineering
spellingShingle	RS192 Materia Medica-Pharmaceutical Technology TP155 Chemical engineering Abdul Mudalip, Siti Kholijah Abu Bakar, Mohd Rushdi Jamal, Parveen Adam, Fatmawati Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water
description	Determination of solubility data either through experimental or model based approaches become a necessity in crystallization of pharmaceutical compound. The current work predicts the mefenamic acid solubility and molecular interaction energy, namely electrostatic (HMF), hydrogen bonding (H-HB) and van der Waals (H-vdW) in different solvents at temperatures from 298 to 323 K using Conductor-like Screening Model for Real Solvents (COSMO-RS). The solvents used were N, N-dimethylacetamide, N,N-dimethylformamide, acetone, ethyl acetate, ethanol, iso-propyl alcohol, n-hexane, n-heptane, cyclohexane and water. The Gibbs free energy of fusion required in COSMO-RS computation was determined using differential scanning calorimetry and reference solubility method. The accuracy of methods employed in prediction of solubility were evaluated using mean squared quadratic error (MSE). The mefenamic acid solubility predicted using COSMO-RS with reference solubility method showed a small MSE value, which was less than 2%. The predicted solubility also follows the same trend as the experimental values and increases with temperature. The predicted H-HB energy and Gibbs free energy changes of mefenamic acid dissolution in the solvents studied highly influence the solubility data. Therefore, COSMO-RS with reference solubility method is promising approach to predict solubility and intermolecular interaction energy of mefenamic acid in different solvents.
format	Article
author	Abdul Mudalip, Siti Kholijah Abu Bakar, Mohd Rushdi Jamal, Parveen Adam, Fatmawati
author_facet	Abdul Mudalip, Siti Kholijah Abu Bakar, Mohd Rushdi Jamal, Parveen Adam, Fatmawati
author_sort	Abdul Mudalip, Siti Kholijah
title	Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water
title_short	Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water
title_full	Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water
title_fullStr	Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water
title_full_unstemmed	Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water
title_sort	prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water
publisher	American Chemical Society
publishDate	2019
url	http://irep.iium.edu.my/69833/ http://irep.iium.edu.my/69833/ http://irep.iium.edu.my/69833/ http://irep.iium.edu.my/69833/1/69833_Prediction%20of%20mefenamic%20acid%20solubility.pdf http://irep.iium.edu.my/69833/2/69833_Prediction%20of%20mefenamic%20acid%20solubility_SCOPUS.pdf http://irep.iium.edu.my/69833/3/69833_Prediction%20of%20mefenamic%20acid%20solubility_WOS.pdf
first_indexed	2023-09-18T21:39:08Z
last_indexed	2023-09-18T21:39:08Z
_version_	1777413021630464000

Prediction of mefenamic acid solubility and molecular interaction energies in different classes of organic solvents and water

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