Determination of the Hansen solubility parameters from solubility data using an improved evaluation approach, the concentric spheroids method

• Published in: Journal of molecular liquids Vol. 364; p. 119911
• Main Author: Mihalovits, Máté
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.10.2022
• Subjects: Concentric spheroids; Gradient binary mixtures; Hansen solubility parameters; Solubility; Hansen solubility parameters; Concentric spheroids; Gradient binary mixtures; Solubility
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2022.119911

•Revision of the most widely used random solvents method to determine the Hansen solubility parameters of a solute.•Suggestion for an improved approach and a new desirability function in the evaluation of the solubility tests.•Investigation of the effectiveness of the existing methods and the proposed method by a simulation study. A new evaluation method for the determination of the Hansen solubility parameters of a considered substance is suggested in this paper. The earlier proposed gradient binary mixture method is to be conducted to obtain solubility data on a continuous scale (e.g. mg/ml) rather than the widely used soluble/insoluble dichotomous response. Using the continuous responses, Hansen spheroids can be fitted with any given radius, allowing the concentric spheroids model to be fitted to the experimental data. The common center of the spheroids is the estimate of the Hansen solubility parameters of the considered substance. The new suggested desirability function fits this mathematical problem and takes the continuous nature of the data into account. A simulation study was also carried out, which implies that the approach presented in this paper results in more precise estimates of the solubility parameters than the presently used method.