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Physical stability of drugs after storage above and below the glass transition temperature: Relationship to glass-forming ability
Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för farmaci.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Matematisk-datavetenskapliga sektionen, Institutionen för informationsteknologi, Datalogi.
Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för farmaci.
Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för farmaci.
2015 (engelsk)Inngår i: International Journal of Pharmaceutics, ISSN 0378-5173, E-ISSN 1873-3476, Vol. 495, nr 1, s. 312-317Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Amorphous materials are inherently unstable and tend to crystallize upon storage. In this study, we investigated the extent to which the physical stability and inherent crystallization tendency of drugs are related to their glass-forming ability (GFA), the glass transition temperature (T-g) and thermodynamic factors. Differential scanning calorimetry was used to produce the amorphous state of 52 drugs [ 18 compounds crystallized upon heating (Class II) and 34 remained in the amorphous state (Class III)] and to perform in situ storage for the amorphous material for 12 h at temperatures 20 degrees C above or below the T-g. A computational model based on the support vector machine (SVM) algorithm was developed to predict the structure-property relationships. All drugs maintained their Class when stored at 20 degrees C below the T-g. Fourteen of the Class II compounds crystallized when stored above the T-g whereas all except one of the Class III compounds remained amorphous. These results were only related to the glass-forming ability and no relationship to e. g. thermodynamic factors was found. The experimental data were used for computational modeling and a classification model was developed that correctly predicted the physical stability above the T-g. The use of a large dataset revealed that molecular features related to aromaticity and pi-pi interactions reduce the inherent physical stability of amorphous drugs.

sted, utgiver, år, opplag, sider
2015. Vol. 495, nr 1, s. 312-317
Emneord [en]
Amorphous, Physical stability, Glass-forming ability, SVM, Computational prediction
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-267181DOI: 10.1016/j.ijpharm.2015.08.101ISI: 000362970000035PubMedID: 26341321OAI: oai:DiVA.org:uu-267181DiVA, id: diva2:872759
Forskningsfinansiär
Swedish Research Council, 621-2011-2445Swedish Research Council, 621-2014-3309EU, European Research Council, 638965VINNOVATilgjengelig fra: 2015-11-20 Laget: 2015-11-19 Sist oppdatert: 2018-01-10bibliografisk kontrollert

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