ISC: 28th International Symposium on Chromatography

A number of models have been proposed for the prediction of various types of chromatographic retention times based on chemical structures. These models are typically limited in their applicability, either in terms of the molecules for which accurate retention times can be performed, in terms of the type of chromatographic method, or both. Recently, a system for structure-based prediction of retention time for generic chromatographic methods was devised. It uses the concept of a "federation of local models" to give accurate prediction for diverse structures, even for gradient methods. This work describes further accuracy improvements through the incorporation of Abraham's parameter prediction. The technique involves automated detection of when these parameters are applicable, and incorporates them accordingly. A diverse group of structures were studied under reversed-phase and HILIC methods. The accuracy of prediction will be compared, both with and without the use of this technology.

Quality by Design is a concept that garners much attention by the pharmaceutical industry in the quest for greater safety and speed in bringing novel compounds to market. To be successful, Quality by Design must be applied at every stage in the development and manufacturing process; however, one can consider processes within drug discovery on an individual basis to apply Quality by Design principles. One such process is the development of chromatographic methods for impurities and degradant studies. Ensuring both robustness and optimization from an efficiency standpoint is time-consuming and difficult. Generally method development is carried out using a trial-and-error approach, and requires a large amount of manual data interpretation. Quality is achieved when Quality by Design is applied to the stability study process by producing well developed, traceable, error free results, and finally into the drug product by bringing novel products to market faster, and more cost effectively.