Thermodynamic properties of water from SAFT and CPA equations of state: A comprehensive assessment

Nezbeda, Ivó; Klajmon, Martin; Hrubý, Jan

doi:10.1016/j.molliq.2022.119769

Cited by 10 publications

(8 citation statements)

References 64 publications

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“…It was illustrated elsewhere that the SAFT-type models for pure water are generally inaccurate, because they cannot incorporate the complex structural features present in the water liquid phase. 45,145,146 Surprisingly, Figure 7 shows that both PC-SAFT and COSMO-RS did not provide the worst total RMSLD for aqueous systems. For PC-SAFT, however, there is a large outlier in terms of RMSLD constituted by the aqueous solubility of GSF (see Figure 6), but this can be attributed to the description of GSF itself and its HB acceptor behavior, as discussed in the previous section.…”

Section: Performance With Respect To Individual Solvents and Their Fa...mentioning

confidence: 92%

“…38,149 . It is the parametrization approach that also plays an essential role, 33,45 which is demonstrated in the next section. From this perspective, although the fact that the ideal solubility is sometimes better than PC-SAFT and COSMO-RS (and that it is overall better than pure predictions from PC-SAFT) can be found surprising, it is not completely abnormal.…”

Section: Types Of Deviation From Ideality (Incorrectly) Predicted By ...mentioning

confidence: 99%

“…In other words, the use of an advanced yet still semiempirical model does not necessarily and automatically guarantee better results compared to the ideal solution assumption with all activity coefficients equal to unity, which is also documented in the literature. 38,149 It is the parametrization approach that also plays an essential role, 33,45 which is demonstrated in the next section. From this perspective, although the fact that the ideal solubility is sometimes better than PC-SAFT and COSMO-RS (and that it is overall better than pure predictions from PC-SAFT) can be found surprising, it is not completely abnormal.…”

Section: Performance With Respect To Individual Solvents and Theirmentioning

confidence: 99%

“…Furthermore, it is also sensitive to the type, extent, and reliability of the experimental data used for parametrization, as these aspects are imprinted to the model performance via the parameter values. As a result, its performance for systems, properties, and conditions not included in the parameter regression procedure is uncertain. , Therefore, it remains to be systematically explored in closer detail as to what is the potential of PC-SAFT for theoretical k ij -free predictions of the solubility of APIs in solvents.…”

Section: Introductionmentioning

confidence: 99%

“…As a result, its performance for systems, properties, and conditions not included in the parameter regression procedure is uncertain. 33,45 Therefore, it remains to be systematically explored in closer detail as to what is the potential of PC-SAFT for theoretical k ijfree predictions of the solubility of APIs in solvents.…”

Section: Introductionmentioning

confidence: 99%

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Purely Predicting the Pharmaceutical Solubility: What to Expect from PC-SAFT and COSMO-RS?

Klajmon

2022

Mol. Pharmaceutics

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A pair of popular thermodynamic models for pharmaceutical applications, namely, the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state and the conductor-like screening model for real solvents (COSMO-RS), are thoroughly benchmarked for their performance in predicting the solubility of active pharmaceutical ingredients (APIs) in pure solvents. The ultimate goal is to provide an illustration of what to expect from these progressive frameworks when applied to the thermodynamic solubility of APIs based on activity coefficients in a purely predictive regime without specific experimental solubility data (the fusion properties of pure APIs were taken from experiments). While this kind of prediction represents the typical modus operandi of the first-principles-aided COSMO-RS, PC-SAFT is a relatively highly parametrized model that relies on experimental data, against which its pure-substance and binary interaction parameters (kij) are fitted. Therefore, to make this benchmark as fair as possible, we omitted any binary parameters of PC-SAFT (that is, kij = 0 in all cases) and preferred pure-substance parameter sets for APIs not trained to experimental solubility data. This computational approach, together with a detailed assessment of the obtained solubility predictions against a large experimental data set, revealed that COSMO-RS convincingly outperformed PC-SAFT both qualitatively (that is, COSMO-RS was better in solvent ranking) and quantitatively, even though the former is independent of both substance-and mixture-specific experimental data. Regarding quantitative comparison, COSMO-RS outperformed PC-SAFT for nine of the ten APIs and for 63 % of the API-solvent systems, with root-mean-square deviations of the predicted data from the entire experimental data set being 0.82 and 1.44 log units, respectively.The results were further analyzed to expand the picture of the performance of both models with respect to the individual APIs and solvents. Interestingly, in many cases, both models were found to qualitatively incorrectly predict the direction of deviations from ideality. Furthermore, we examined how the solubility predictions from both models are sensitive to different API parametrizations.

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Section: Performance With Respect To Individual Solvents and Their Fa...mentioning

confidence: 92%

Section: Types Of Deviation From Ideality (Incorrectly) Predicted By ...mentioning

confidence: 99%

Section: Performance With Respect To Individual Solvents and Theirmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Purely Predicting the Pharmaceutical Solubility: What to Expect from PC-SAFT and COSMO-RS?

Klajmon

2022

Mol. Pharmaceutics

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Accounting for cross-association in nonself-associating species using SAFT-VR Mie: Application to mixtures with esters

Smith

Schwarz

Burger

et al. 2023

Fluid Phase Equilibria

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Assessing the quality of SAFT equations for the vapor-liquid equilibrium of pure water

Klajmon

Nezbeda

2023

Journal of Molecular Liquids

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Thermodynamic properties of water from SAFT and CPA equations of state: A comprehensive assessment

Cited by 10 publications

References 64 publications

Purely Predicting the Pharmaceutical Solubility: What to Expect from PC-SAFT and COSMO-RS?

Purely Predicting the Pharmaceutical Solubility: What to Expect from PC-SAFT and COSMO-RS?

Accounting for cross-association in nonself-associating species using SAFT-VR Mie: Application to mixtures with esters

Assessing the quality of SAFT equations for the vapor-liquid equilibrium of pure water

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