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Estimation of drug solubility in water, PEG 400 and their binary mixtures using the molecular structures of solutes

Ghafourian, Taravat, Bozorgi, Atefeh Haji Agha (2011) Estimation of drug solubility in water, PEG 400 and their binary mixtures using the molecular structures of solutes. European Journal of Pharmaceutical Sciences, 40 (5). pp. 430-440. ISSN 0928-0987. (doi:10.1016/j.ejps.2010.04.016) (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) (KAR id:25032)

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. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1016/j.ejps.2010.04.016

Abstract

With the aim of solubility estimation in water, polyethylene glycol 400 (PEG) and their binary mixtures,

of a large number of compounds to the descriptors of the molecular structures. The relationships were

inference-based recursive modeling (FIRM). The models were compared in terms of the solubility prediction

molecular descriptors explaining crystal lattice energy, molecular size, and solute–solvent interactions.

selected by FIRM and stepwise regression analysis. Some of these influential structural features, e.g. connectivity

results showed that regression models outperformed most FIRM models and produced higher prediction

regression models. The results also showed that the use of melting point in regression models improves

solubilities can be estimated by these models with root mean square error of below 0.70.

Item Type: Article
DOI/Identification number: 10.1016/j.ejps.2010.04.016
Additional information: Unmapped bibliographic data: PY - 2010/// [EPrints field already has value set] AD - Medway School of Pharmacy, University of Kent, Kent, United Kingdom [Field not mapped to EPrints] AD - Drug applied Research Centre, Tabriz University of Medical Sciences, Tabriz, Iran [Field not mapped to EPrints] AD - School of Pharmacy, Shahid Beheshti University, Tehran, Iran [Field not mapped to EPrints] JA - Eur. J. Pharm. Sci. [Field not mapped to EPrints]
Uncontrolled keywords: ADME, Cosolvent, PEG, Polyethylene glycol, QSAR, QSPR, Solubility, allopurinol, azathioprine, caffeine, guanine, macrogol 400, solvent, strychnine, uric acid, water, xanthine, accuracy, analytical error, aqueous solution, article, chemical structure, crystal structure, drug solubility, molecular interaction, molecular size, prediction, priority journal, quantitative structure property relation, solute, statistical model, validation study, Molecular Structure, Pharmaceutical Preparations, Polyethylene Glycols, Quantitative Structure-Activity Relationship, Regression Analysis, Solubility, Solutions, Solvents, Water
Subjects: Q Science
Q Science > QA Mathematics (inc Computing science)
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: 26 Oct 2010 14:46 UTC
Last Modified: 28 May 2019 15:36 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/25032 (The current URI for this page, for reference purposes)
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