A new set of solute descriptors to calculate solubility of drugs in mono-solvents

Abolghasem Jouyban; Soma Khezri; Parisa Jafari; Aynaz Zarghampour; William E Acree Jr

doi:10.1016/j.pharma.2023.04.002

A new set of solute descriptors to calculate solubility of drugs in mono-solvents

Ann Pharm Fr. 2023 Nov;81(6):1109-1117. doi: 10.1016/j.pharma.2023.04.002. Epub 2023 Apr 14.

Authors

Abolghasem Jouyban¹, Soma Khezri², Parisa Jafari³, Aynaz Zarghampour⁴, William E Acree Jr⁵

Affiliations

¹ Pharmaceutical Analysis Research Center, Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz, Iran; Pharmaceutical Sciences Research Center, Shahid Beheshti University of Medical Sciences, 5165665811 Tehran, Iran. Electronic address: ajouyban@hotmail.com.
² Student Research Committee, Tabriz University of Medical Sciences, Tabriz, Iran; Drug Applied Research Center, Tabriz University of Medical Sciences, Tabriz, Iran.
³ Research Center for Pharmaceutical Nanotechnology, Tabriz University of Medical Sciences, Tabriz, Iran; Kimia Idea Pardaz Azarbayjan (KIPA) Science Based Company, Tabriz University of Medical Sciences, Tabriz, Iran.
⁴ Biotechnology Research Center, Tabriz University of Medical Sciences, Tabriz, Iran.
⁵ Department of Chemistry, University of North Texas, 76203-5070 Denton, TX, USA.

PMID: 37060940
DOI: 10.1016/j.pharma.2023.04.002

Abstract

A new set of solute parameters derived from a correlation model using Catalan parameters. The parameters represent the interaction of the solute with the mono-solvents at 298.15K. The computational procedure was adopted from Abraham's solvation model and the obtained results are promising. In this work, the calculated parameters were used to back-calculate the drugs solubility in various mono-solvents at different temperatures employing the van't Hoff's model as the skeleton on the derived model. The obtained mean percentage deviations (MPDs) were in the range of 3.1 to 88.5% with the overall MPD of 29.1%. (1) Derivation of a new set of solute parameters from a correlation model using Catalan parameters; (2) adoption of the calculation method of Abraham's solvation model with the skeleton of van't Hoff's equation; (3) using the achieved parameters for back-calculation of drugs solubility in various mono-solvents; (4) obtaining an overall acceptable mean percentage deviation of 29.1% from calculations.

Keywords: Catalan parameters; Model; Mono-solvents; Solubility; Solvatochromic parameters; Temperature.