Ghafourian, T. and 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.
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With the aim of solubility estimation in water, polyethylene glycol 400 (PEG) and their binary mixtures, quantitative structure–property relationships (QSPRs) were investigated to relate the solubility of a large number of compounds to the descriptors of the molecular structures. The relationships were quantified using linear regression analysis (with descriptors selected by stepwise regression) and formal inference-based recursive modeling (FIRM). The models were compared in terms of the solubility prediction accuracy for the validation set. The resulting regression and FIRM models employed a diverse set of molecular descriptors explaining crystal lattice energy, molecular size, and solute–solvent interactions. Significance of molecular shape in compound’s solubilitywasevident from several shape descriptors being selected by FIRM and stepwise regression analysis. Some of these influential structural features, e.g. connectivity indexes and Balaban topological index, were found to be related to the crystal lattice energy. The results showed that regression models outperformed most FIRM models and produced higher prediction accuracy. However, the most accurate estimation was achieved by the use of a combination of FIRM and regression models. The results also showed that the use of melting point in regression models improves the estimation accuracy especially for solubility in higher concentrations of PEG. Aqueous or PEG/water solubilities can be estimated by these models with root mean square error of below 0.70.
Q Science > QD Chemistry
R Medicine > RM Therapeutics. Pharmacology
|Divisions:||Faculties > Science Technology and Medical Studies > Medway School of Pharmacy|
|Depositing User:||Taravat Ghafourian|
|Date Deposited:||26 Oct 2010 14:46|
|Last Modified:||30 Nov 2011 09:56|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/25032 (The current URI for this page, for reference purposes)|
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