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. 2021 Jul 8;22(14):7347. doi: 10.3390/ijms22147347

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© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Accuracy of solubility prediction using COSMO-RS and an ensemble of SANNs, (top) relationship between experimental and predicted values of theophylline solubility in studied solvents and (bottom) applicability domain of a SANNs ensemble defined by relationship between standardized residuals and hat values. Some selected solvents were marked as (1) [ChCl+Glycerol+water] (0.8), (2) [ChCl+Sorbitol+water] (0.8), (3) [ChCl+Xylitol+water] (0.8), (4) [DMSO+water] (0.5), (5) [DMF+water] (0.5), (6) [DMSO], (7) [1,4-dioxane+water] 0.5, (8) 1-propoanol (9) acetone and (10) water.

Accuracy of solubility prediction using COSMO-RS and an ensemble of SANNs, (top) relationship between experimental and predicted values of theophylline solubility in studied solvents and (bottom) applicability domain of a SANNs ensemble defined by relationship between standardized residuals and hat values. Some selected solvents were marked as (1) [ChCl+Glycerol+water] (0.8), (2) [ChCl+Sorbitol+water] (0.8), (3) [ChCl+Xylitol+water] (0.8), (4) [DMSO+water] (0.5), (5) [DMF+water] (0.5), (6) [DMSO], (7) [1,4-dioxane+water] 0.5, (8) 1-propoanol (9) acetone and (10) water.