Computational Prediction of Metabolic α-Carbon Hydroxylation Potential of N-Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment

New Scientific Knowledge & Development
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I am pleased to announce that we have completed a part of our research on the N-nitrosamine evaluation, and I am excited to share our findings with the community in the form of a preprint. As it is an early version, we welcome any feedback that you may have. Thank you for your interest!

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Very interesting work. This one together with the Bioanalysis method from the FDA are opening a big paramount in what concerns to the study of Nitrosamine, NDSRIs and metabolites.

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Thanks a lot for the paper. One point that I would like to highlight for example is the case of N-nitroso-paroxetine where if I understood correctly the 1300 ng/day indicated by EMA, etc. could not be the best one, and could be lower.

Nevertheless, there is the implicit probability that the AI of NDSRIs could (I hope so) most of them be higher, but like in this case actually could be lower.

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I agree about the Paroxetine-NA, thanks for your comments.

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Thanks @Diego_HM . Interesting comment- May i know which structural features could attribute to AI lower than 1300 ng/day for N-nitroso paroxetine.

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Hi @Pradpharma,

The explanation on why is actually in page 22 of the link for the paper the author of the post refffered to:

Computational Prediction of Metabolic alpha-Carbon Hydroxylation Potential of N-Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage

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