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Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents

Local composition regular solution theory (LC-RST) model was developed by introducing non-equal i–j and j–i parameters into regular solution theory (RST) to account for specific molecular interactions. The LC-RST model was applied to the correlation of solubilities of active pharmaceutical ingredien...

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Main Authors: Lee, Jia Lin, Chong, Gun Hean, Kanno, Asami, Ota, Masaki, Guo, Haixin, Smith, Richard Lee
Format: Article
Language:English
Published: Elsevier 2024
Online Access:http://psasir.upm.edu.my/id/eprint/106154/1/106154.pdf
http://psasir.upm.edu.my/id/eprint/106154/
https://linkinghub.elsevier.com/retrieve/pii/S0167732224000679
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spelling my.upm.eprints.1061542024-09-24T08:18:56Z http://psasir.upm.edu.my/id/eprint/106154/ Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents Lee, Jia Lin Chong, Gun Hean Kanno, Asami Ota, Masaki Guo, Haixin Smith, Richard Lee Local composition regular solution theory (LC-RST) model was developed by introducing non-equal i–j and j–i parameters into regular solution theory (RST) to account for specific molecular interactions. The LC-RST model was applied to the correlation of solubilities of active pharmaceutical ingredients (API) in hydrogen bond donor (HBD) – hydrogen bond acceptor (HBA) mixed-solvent systems. In the assessment of 32 API-mixed-solvent systems that contained 11 different APIs and 1947 data, it was determined that the LC-RST model had a logarithmic average relative deviation (ARDln) in solubility of 0.028, the Wilson model had an ARDln value of 0.24 and the purely predictive RST model had an ARDln value of 1.29. Partial molar excess enthalpies and entropies of the API in the mixed-solvents determined from the LC-RST model allowed estimation of API solubility regions where specific interactions occur between API and HBD-HBA complex molecules. In the correlation scheme, component numbers were designated as API molecule (1) – HBD molecule (2) - HBA molecule (3) and systems were grouped according to HBD molecule interactions with the API (pro-solvent, anti-solvent, synergistic with HBA molecule). Phenomenological parameter sensitivity analysis of the LC-RST model showed that dominant specific interactions tended to be 1–2 or 2–1 molecules for pro-solvent groupings, 2–3 or 2–3 molecules for anti-solvent groupings and all i–j and j-–i molecular pairs for synergistic HBD-HBA molecule groupings. Based on parameters determined from a given API-mixed-solvent system, the LC-RST model allows qualitative prediction of solubilities for other systems. The LC-RST model is simple to apply and it retains inherent predictive characteristics of regular solution theory. Elsevier 2024-03 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/106154/1/106154.pdf Lee, Jia Lin and Chong, Gun Hean and Kanno, Asami and Ota, Masaki and Guo, Haixin and Smith, Richard Lee (2024) Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents. Journal of Molecular Liquids, 397. art. no. 124012. ISSN 0167-7322; ESSN: 1873-3166 https://linkinghub.elsevier.com/retrieve/pii/S0167732224000679 10.1016/j.molliq.2024.124012
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
description Local composition regular solution theory (LC-RST) model was developed by introducing non-equal i–j and j–i parameters into regular solution theory (RST) to account for specific molecular interactions. The LC-RST model was applied to the correlation of solubilities of active pharmaceutical ingredients (API) in hydrogen bond donor (HBD) – hydrogen bond acceptor (HBA) mixed-solvent systems. In the assessment of 32 API-mixed-solvent systems that contained 11 different APIs and 1947 data, it was determined that the LC-RST model had a logarithmic average relative deviation (ARDln) in solubility of 0.028, the Wilson model had an ARDln value of 0.24 and the purely predictive RST model had an ARDln value of 1.29. Partial molar excess enthalpies and entropies of the API in the mixed-solvents determined from the LC-RST model allowed estimation of API solubility regions where specific interactions occur between API and HBD-HBA complex molecules. In the correlation scheme, component numbers were designated as API molecule (1) – HBD molecule (2) - HBA molecule (3) and systems were grouped according to HBD molecule interactions with the API (pro-solvent, anti-solvent, synergistic with HBA molecule). Phenomenological parameter sensitivity analysis of the LC-RST model showed that dominant specific interactions tended to be 1–2 or 2–1 molecules for pro-solvent groupings, 2–3 or 2–3 molecules for anti-solvent groupings and all i–j and j-–i molecular pairs for synergistic HBD-HBA molecule groupings. Based on parameters determined from a given API-mixed-solvent system, the LC-RST model allows qualitative prediction of solubilities for other systems. The LC-RST model is simple to apply and it retains inherent predictive characteristics of regular solution theory.
format Article
author Lee, Jia Lin
Chong, Gun Hean
Kanno, Asami
Ota, Masaki
Guo, Haixin
Smith, Richard Lee
spellingShingle Lee, Jia Lin
Chong, Gun Hean
Kanno, Asami
Ota, Masaki
Guo, Haixin
Smith, Richard Lee
Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents
author_facet Lee, Jia Lin
Chong, Gun Hean
Kanno, Asami
Ota, Masaki
Guo, Haixin
Smith, Richard Lee
author_sort Lee, Jia Lin
title Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents
title_short Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents
title_full Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents
title_fullStr Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents
title_full_unstemmed Local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents
title_sort local composition-regular solution theory for analysis of pharmaceutical solubility in mixed-solvents
publisher Elsevier
publishDate 2024
url http://psasir.upm.edu.my/id/eprint/106154/1/106154.pdf
http://psasir.upm.edu.my/id/eprint/106154/
https://linkinghub.elsevier.com/retrieve/pii/S0167732224000679
_version_ 1811685931640422400
score 13.211869

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