N-Nitroso N-Desmethyl Nefopam

[abhaynverma]

Can we apply CPCA to calculate the AI for N-Nitroso N-Desmethyl Nefopam?
Or The nitroso group is within the cyclic ring containing an Oxygen atom, will this impact the potency of the Nitroso impurity?

SMILES:

O=NN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3C1

[Naiffer_Host]

🖩 CPCA Calculation Tool (excel-based) -Updated

🖩 CPCA Calculation Tool (excel-based) Dear Nitrosamine Exchange members, I am super excited to post for you an excel-based CPCA calculation tool developed by two of our community members @Yosukemino and @lucas10mauriz, to facilitate the calculation of Carcinogenic Potency Categorization Please show your appreciation to both Yosuke and Lucas for their hard work and willingness to develop this informational purpose-only tool. Please, provide the proper credit when using or sharing this calculati…

[Yosukemino]

I think this nitrosamine is classified the Category 1. The ring is an 8-membered ring. And nitrosamines in a cyclic ring system are not considered to have chains, I think. In addition, the aryl group bonded to α-carbon.

And I have no idea about the ring system except for the rule described in the guidance.

[abhaynverma]

Thanks for the response but I was curious about the impact of Oxygen atoms on the potency calculation.

[Naiffer_Host]

I highly suggest to go over the Ponting et al. Publication. Don’t limit yourself to the calculator… there is a great deal of information in the article that was cited in the revision.
You probably noticed that David Ponting has been engaging in lot of our discussions lately.