Molecular structure analysis is an important component of the CMC section in an IND
submission. The goal is to gain a detailed understanding of the potential structure of
degradants and impurities.
Patheon scientists develop, validate and implement stability indicating assays using standard
HPLC, UPLC and PDA technologies. Detailed scientific analysis of drug substance lots,
formulation and stability samples are used to note new impurities or degradants. Proposed
structures are then generated with the use of LC-MS/MS and predictive software – a Lhasa
Limited Zeneth and DEREK (Deductive Estimation of Risk from Existing Knowledge).
With Patheon, this analysis will be seamlessly integrated into your preformulation program to
ensure your project takes the most rapid and cost-effective path from molecule to market.
Case Study: Resolving Issues Before They Happen With Molecular Structure Analysis
The Challenge A new degradation product was observed in accelerated stability
chromatograms for a new formulation. A tentative structural assignment was made by the
customer's consultant, but needed to be verified.
The Solution LC-MS/MS generated molecular weight and fragmentation pattern data verified
the proposed structure. Surprisingly this structure was not predicted by Lhasa Zeneth software.
However, Lhasa Zeneth did predict an oxidation product.
The Outcome Our analysis showed that a hydrolytic cascade could go on to form the
degradation product. This result helped Patheon to design an improved formulation.