Prediction of solubility of two-component molecular crystals

Perlovich, German L.

doi:10.1039/d2ce00105e

Cited by 2 publications

(1 citation statement)

References 21 publications

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“…Recently, Perlovich proposed a new algorithm to try to estimate the solubility of cocrystals from two physicochemical properties: entropy and solubility by correlating experimental data from DSC (Differential Scanning Calorimetry) and solubility assay for the API and its separate coformers. 31 Thus, there is still much to be explored regarding how interaction energies affect properties such as aqueous solubility.…”

Section: Introductionmentioning

confidence: 99%

Energy framework and solubility: a new predictive model in the evaluation of the structure–property relationship of pharmaceutical solid forms

et al. 2022

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Section: Introductionmentioning

confidence: 99%

Energy framework and solubility: a new predictive model in the evaluation of the structure–property relationship of pharmaceutical solid forms

et al. 2022

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Formation Thermodynamics of Carbamazepine with Benzamide, Para-Hydroxybenzamide and Isonicotinamide Cocrystals: Experimental and Theoretical Study

et al. 2022

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Formation thermodynamic parameters for three cocrystals of carbamazepine (CBZ) with structurally related coformers (benzamide (BZA), para-hydroxybenzamide (4-OH-BZA) and isonicotinamide (INAM)) were determined by experimental (cocrystal solubility and competitive reaction methods) and computational techniques. The experimental solubility values of cocrystal components at eutectic points and solubility product of cocrystals [CBZ + BZA], [CBZ + 4-OH-BZA], and [CBZ + INAM] in acetonitrile at 293.15 K, 298.15 K, 303.15 K, 308.15 K, and 313.15 K were measured. All the thermodynamic functions (Gibbs free energy, enthalpy, and entropy) of cocrystals formation were evaluated from the experimental data. The crystal structure of [CBZ + BZA] (1:1) cocrystal was solved and analyzed by the single crystal X-ray diffractometry. A correlation between the solubility products and pure coformers solubility values has been found for CBZ cocrystals. The relationship between the entropy term and the molecular volume of the cocrystal formation has been revealed. The effectiveness of the estimation of the cocrystal formation thermodynamic parameters, based on the knowledge of the melting temperatures of active pharmaceutical ingredients, coformers, cocrystals, as well as the sublimation Gibbs energies and enthalpies of the individual components, was proven. A new method for the comparative assessment of the cocrystal stability based on the H-bond propensity analysis was proposed. The experimental and theoretical results on the thermodynamic parameters of the cocrystal formation were shown to be in good agreement. According to the thermodynamic stability, the studied cocrystals can be arranged in the following order: [CBZ + 4-OH-BZA] > [CBZ + BZA] > [CBZ + INAM].

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Prediction of solubility of two-component molecular crystals

Abstract: An approach which allows one to estimate the solubility of two-component molecular crystals in various solvents at different temperatures with an accuracy of 68% (an average absolute % deviation) without...

Cited by 2 publications

References 21 publications

Energy framework and solubility: a new predictive model in the evaluation of the structure–property relationship of pharmaceutical solid forms

Energy framework and solubility: a new predictive model in the evaluation of the structure–property relationship of pharmaceutical solid forms

Formation Thermodynamics of Carbamazepine with Benzamide, Para-Hydroxybenzamide and Isonicotinamide Cocrystals: Experimental and Theoretical Study

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