When developing a kinetic model for a chemical reaction, it can be difficult to obtain enough data to model the full reaction mechanism; however, over-simplification of the mechanism can lead to poor model fit. Reaction Progress Kinetic Analysis can reduce the volume of data required to adequately describe a complex reaction with a mechanistic kinetic model. An enzymatic reaction was developed to produce an intermediate compound with high yield and stereospecificity while minimizing impurity formation through side reactions. Initial attempts to model the reaction with a simplified mechanism were unsuccessful, so Reaction Progress Kinetic Analysis (RPKA) was successfully utilized to better fit a just-simple-enough mechanism and the reaction kinetics were fit in Dynochem and used to optimize the process.
The final kinetic model included an improvement on power law kinetics while still reducing the complexity versus the Ping-Pong Bi-Bi mechanism as well as the thermodynamics and kinetics of dissolution of a starting material. The framework was then used to troubleshoot the process with respect to variable reaction completion times that were seen with different lots of starting material.