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Prediction of the Solubility of Medium-Sized Pharmaceutical Compounds Using a Temperature-Dependent NRTL-SAC Model
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology. University of Limerick, Ireland.ORCID iD: 0000-0002-6647-3308
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology. University of Limerick, Ireland.
2016 (English)In: Industrial & Engineering Chemistry Research, ISSN 0888-5885, E-ISSN 1520-5045, Vol. 55, no 42, p. 11150-11159Article in journal (Refereed) Published
Abstract [en]

In this work, the NRTL-SAC and the Pharma UNIFAC models are evaluated with respect to the capability of prediction of solid liquid equilibria of pharmaceutical compounds in organic solvents. The original NRTL-SAC model is extended through the introduction of temperature-dependent binary interaction parameters, and the two versions of the model are parametrized using vapor liquid equilibrium (VLE) data. The performance of the NRTL-SAC models for correlation and prediction of the solubility of eight medium-sized flexible pharmaceutical or pharmaceutically similar molecules in multiple pure, organic solvents is examined: risperidone, fenofibrate, fenoxycarb, tolbutamide, meglumine, butyl paraben, butamben, and salicylamide. The performance of the Pharma UNIFAC model is evaluated using data for six of these compounds. In general, it is found that introducing a dependence on temperature to the binary interaction parameters of the NRTL-SAC model can improve its capability for modeling and prediction of the solubility of active pharmaceutical ingredients. For prediction of solubility data the Pharma UNIFAC model generally performs below the two NRTL-SAC models. Averaged over all evaluated systems where the solubility was predicted with each method, values of the root mean squared logarithmic error (RMSLE) in predicted mole fraction solubility obtained for Pharma UNIFAC (30 systems) and for the original and the modified temperature-dependent forms of the NRTL-SAC model (29 systems) are 1.64, 1.17, and 1.09, respectively. Comparing only those systems for which all models were evaluated (18 systems), the RMSLE values are 1.42, 1.06, and 0.87, respectively.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 55, no 42, p. 11150-11159
National Category
Chemical Engineering
Identifiers
URN: urn:nbn:se:kth:diva-196983DOI: 10.1021/acs.iecr.6b02609ISI: 000386540700012Scopus ID: 2-s2.0-84993965064OAI: oai:DiVA.org:kth-196983DiVA, id: diva2:1055962
Note

QC 20161213

Available from: 2016-12-13 Created: 2016-11-28 Last updated: 2018-03-14Bibliographically approved

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