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 becomes a necessity in the crystallization of pharmaceutical compounds. The current work predicts the mefenamic acid solubility and molecular interaction energy, namely electrostatic (H-MF), hydrogen bonding (H-H...

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Main Authors:	Siti Kholijah, Abdul Mudalip, Abu Bakar, Mohd Rushdi, Jamal, Parveen, Fatmawati, Adam
Format:	Article
Language:	English
Published:	American Chemical Society (ACS Publications) 2019
Subjects:	TP Chemical technology
Online Access:	http://umpir.ump.edu.my/id/eprint/23363/ http://umpir.ump.edu.my/id/eprint/23363/ http://umpir.ump.edu.my/id/eprint/23363/ http://umpir.ump.edu.my/id/eprint/23363/7/Prediction%20of%20Mefenamic%20Acid%20Solubility%20and%20Molecular1.pdf

id	ump-23363
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spelling	ump-233632019-02-25T04:50:58Z http://umpir.ump.edu.my/id/eprint/23363/ Prediction of Mefenamic Acid Solubility and Molecular Interaction Energies in Different Classes of Organic Solvents and Water Siti Kholijah, Abdul Mudalip Abu Bakar, Mohd Rushdi Jamal, Parveen Fatmawati, Adam TP Chemical technology Determination of solubility data either through experimental- or model-based approaches becomes a necessity in the crystallization of pharmaceutical compounds. The current work predicts the mefenamic acid solubility and molecular interaction energy, namely electrostatic (H-MF), hydrogen bonding (H-HB), and van der Waals (H-vdW), in different solvents at temperatures from 298 to 323 K using the 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 of 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 a promising approach to predict the solubility and intermolecular interaction energy of mefenamic acid in different solvents. American Chemical Society (ACS Publications) 2019-10-04 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/23363/7/Prediction%20of%20Mefenamic%20Acid%20Solubility%20and%20Molecular1.pdf Siti Kholijah, Abdul Mudalip and Abu Bakar, Mohd Rushdi and Jamal, Parveen and Fatmawati, Adam (2019) Prediction of Mefenamic Acid Solubility and Molecular Interaction Energies in Different Classes of Organic Solvents and Water. Industrial and Engineering Chemistry Research, 58 (2). pp. 762-770. ISSN 0888-5885 https://pubs.acs.org/doi/10.1021/acs.iecr.8b02722 http://dx.doi.org/10.1021/acs.iecr.8b02722
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English
topic	TP Chemical technology
spellingShingle	TP Chemical technology Siti Kholijah, Abdul Mudalip Abu Bakar, Mohd Rushdi Jamal, Parveen Fatmawati, Adam 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 becomes a necessity in the crystallization of pharmaceutical compounds. The current work predicts the mefenamic acid solubility and molecular interaction energy, namely electrostatic (H-MF), hydrogen bonding (H-HB), and van der Waals (H-vdW), in different solvents at temperatures from 298 to 323 K using the 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 of 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 a promising approach to predict the solubility and intermolecular interaction energy of mefenamic acid in different solvents.
format	Article
author	Siti Kholijah, Abdul Mudalip Abu Bakar, Mohd Rushdi Jamal, Parveen Fatmawati, Adam
author_facet	Siti Kholijah, Abdul Mudalip Abu Bakar, Mohd Rushdi Jamal, Parveen Fatmawati, Adam
author_sort	Siti Kholijah, Abdul Mudalip
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 (ACS Publications)
publishDate	2019
url	http://umpir.ump.edu.my/id/eprint/23363/ http://umpir.ump.edu.my/id/eprint/23363/ http://umpir.ump.edu.my/id/eprint/23363/ http://umpir.ump.edu.my/id/eprint/23363/7/Prediction%20of%20Mefenamic%20Acid%20Solubility%20and%20Molecular1.pdf
first_indexed	2023-09-18T22:34:56Z
last_indexed	2023-09-18T22:34:56Z
_version_	1777416532223066112

Prediction of Mefenamic Acid Solubility and Molecular Interaction Energies in Different Classes of Organic Solvents and Water

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