There are a vast of different chemical reactions that may be referred to as degradation reactions: metabolic reactions, hydrolysis, autoxidation, and heteroatomic oxidations to mention only a few. These reactions are of interest as sometimes it is important that they take place, however, in some cases they are not desirable at all. To find how sensitive a molecule is to degradation, stress testing is commonly used where different kind of reaction conditions are investigated. Typical stress tests could be:
· pH stress under acidic or basis conditions
· oxidative stress testing
· thermal stress testing
· photostability stress testing
These kinds of testing are useful to some extent, however as the name implies, the reaction conditions are set up to accelerate the reaction in a way that may give products that would not have been formed during normal reaction conditions.
This is nicely illustrated in the figure below
To help interpret the results of such stress testing, advanced quantum chemical (QM) calculation methods are therefore perfect for exploring details in the reaction set up, the reaction mechanisms, and the rate of reaction under normal reaction conditions. At Wendelsbergs beräkningskemi, we have documented experience on how to use QM experiment for predicting several different kinds of degradation reactions.
Read more in our published work here.