In Silico Predictive Approaches to Degradation Using Zeneth
Presented by Dr Martin Ott at the JPAG Symposium - The role of MS in impurity profiling.
An overview is given of Zeneth, a software program to assist in the structural identification and pathway elucidation of degradation products of pharmaceutical compounds. Relying on a knowledge base of over 450 degradation transformations, it is able to predict products under a variety of reaction conditions including those encountered in forced degradation experiments. Excipients, counterions, and their contaminants can be taken into account. An example is presented on how the software can be used in conjunction with data from mass spectrometry to facilitate structure determination. The talk concludes with a discussion of future developments.