Hello Everyone. Does anyone already use or know anything about the Berkeley Madonna kinetic calculation software? I would like to use this program for risk analysis of nitrosamines
I don’t have any personal familiarity with it, but note its use in this publication: [https://pubs.acs.org/doi/full/10.1021/acs.oprd.0c00224]
I want to bring this post back to live because it might be interesting to explore and expand for the benefit of the community.
Berkeley Madonna is a software program that provides an easy and intuitive environment for graphically building and numerically solving mathematical equations. Berkeley Madonna is geared toward quickly constructing and solving ordinary differential equations (ODEs). The software’s primary strength lies in the simplicity with which users can examine a cartoon model of a system.
Mathematical modeling is becoming an integral component of many scientific studies, affording the ability to extract valuable parameters from data, make new predictions, and provide a unifying framework for understanding and interpreting experimental findings.
Where is the connection with Nitrosamines?
On 2020, Ashworth et all published ‘Potential for the Formation of N-Nitrosamines during the Manufacture of Active Pharmaceutical Ingredients: An Assessment of the Risk Posed by Trace Nitrite in Water’ [https://pubs.acs.org/doi/abs/10.1021/acs.oprd.0c00224] In there, Berkeley Madonna model was used to apply mechanistic models to simulate NDMA formation from amine nitrosation reactions.
The details of the model are published free of charge in the supporting information section [https://pubs.acs.org/doi/10.1021/acs.oprd.0c00224?goto=supporting-info]
February 2023, Ashworth et all published a follow up paper ‘Formation of Dialkyl-N-nitrosamines in Aqueous Solution: An Experimental Validation of a Conservative Predictive Model and a Comparison of the Rates of Dialkyl and Trialkylamine Nitrosation’ [https://pubs.acs.org/doi/10.1021/acs.oprd.2c00366] Once again Berkeley Madonna was used to model dialkylamine and trialkylamines nitrosation reactions.
The details of the mode are also published free of charge in the supporting information section [https://pubs.acs.org/doi/10.1021/acs.oprd.2c00366?goto=supporting-info]
Is anybody from our community exploring or leveraging these models to support risk assessment?
The software in question is as you mentioned useful to optimize and save time doing the modelations. Nonetheless, the differential equations could be solved in a calculation spreadsheet with no issue also. What is important regardless of the approach is to be under a GMP system or process. The excel sheet for example qualified by the Computarized Systems department and the software qualified by IT also.
The costs itself for the software for commercial use is not very high, depending on how much use you would give to it of course. From my side we explored the option, but didnt get enough of an use to justify the software obtention itself, but it is really a good tool, a free version is available that do not let you save any work of course, but let you explore the capacities of the software.