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QSPR modeling using Catalan solvent and solute parameters

Jouyban, Abolghasem, Fakhree, Mohammad A. A., Shayanfar, Ali, Ghafourian, Taravat (2011) QSPR modeling using Catalan solvent and solute parameters. Journal of the Brazilian Chemical Society, 22 (4). pp. 684-692. ISSN 01035053 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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Abstract

The field of quantitative structure-property relationship (QSPR) can greatly benefit from molecular descriptors that particularly represent the intermolecular interactions. Catalan has developed a set of solvatochromic scales for solvents, which could be exploited for this purpose. In this work, Catalan solvent scales were explored as molecular descriptors for the development of QSPR models, and for the calculation of new solute descriptors for further use in QSPR. Catalan solvent scales and the newly derived solute descriptors were compared with the commonly used set of Abraham descriptors in terms of the quality of the developed QSPRs. Catalan solvent parameters, which showed modest correlation with the corresponding Abraham descriptors, proved to be successful in modeling melting point, boiling point, flash point, refractive index, surface tension, density, and solubility parameter of the solvents with geometric mean relative deviations (GMRD) of 7.1, 6.6, 4.9, 3.8, 9.1, 6.0, and 4.2%, respectively. The solute descriptors were obtained from regression equations between a solute's solubility in different solvents with an overall GMRD of 30.0%. The solute descriptors obtained in this way outperformed Abraham general solvation model in the calculation of aqueous solubility for 27 solutes of broad chemical ranges. It was concluded that Catalan descriptors can be regarded as a valuable resource for QSPR modeling. ©2011 Sociedade Brasileira de Química.

Item Type: Article
Additional information: Unmapped bibliographic data: PY - 2011/// [EPrints field already has value set] AD - Drug Applied Research Center, Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz 51664, Iran [Field not mapped to EPrints] AD - Kimia Research Institute, Tabriz, Iran [Field not mapped to EPrints] AD - Liver and Gastrointestinal Diseases Research Center, Tabriz University of Medical Sciences, Tabriz, Iran [Field not mapped to EPrints] AD - Medway School of Pharmacy, Universities of Kent and Greenwich, Kent ME4 4TB, United Kingdom [Field not mapped to EPrints] JA - J. Braz. Chem. Soc. [Field not mapped to EPrints]
Uncontrolled keywords: Catalan, Modeling, QSPR, Solubility, Solvatochromic
Subjects: Q Science > QD Chemistry
R Medicine > RM Therapeutics. Pharmacology
R Medicine > RS Pharmacy and materia medica
Divisions: Faculties > Sciences > Medway School of Pharmacy
Depositing User: Taravat Ghafourian
Date Deposited: 29 Dec 2013 18:40 UTC
Last Modified: 29 May 2019 08:58 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/29414 (The current URI for this page, for reference purposes)
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