Visualization of Categorized Compounds by CPCA

Yosukemino · July 8, 2023, 12:41pm

I want to visualize categorized compounds by CPCA in EMA Q&A rev.16.

Category 5

Yosukemino · July 8, 2023, 1:35pm

Category 4

Pradpharma · July 8, 2023, 2:03pm

Thanks @Yosukemino. You are adept in making things simple and easy to understand.

I am happy you are part of this platform!!

Yosukemino · July 8, 2023, 3:23pm

Thank you for your kind message. I’m glad to hear it. And I want to study this great approach more with you and the other members.

Category 3

Yosukemino · July 8, 2023, 4:19pm

Category 2 and Category 1

The alfa-hydrogen on one side or both sides looks potent in the compounds of Category 1 and 2.

lucas10mauriz · July 8, 2023, 6:37pm

@Yosukemino, your post is not only filled with numerous insights but is also visually clear and concise. I’d like to thank you for your efforts in creating such a valuable piece of content.

David · July 10, 2023, 10:39am

Agreed, this is a great and effective visualisation!

MichaelBurns · July 10, 2023, 10:57am

Great work @Yosukemino very effective visualisation

CMRomo · July 11, 2023, 4:15pm

I guess this is the post to be thanking you @Yosukemino for all the effort and hard work here and throughout the Forum, you wanted to visualize the categorization and you certainly did.

Best regards,

Christian Romo

bhaskarpgcb · July 13, 2023, 6:10am

Thank you very much Yosukemino for your efforts

I just wanted to understand, for deactivating features, if nitroso is part of cyclic ring and in calculation, is that okay the over lapping of numbering is allowed.
i mentioned a structure, can we utilize that numbering system for this.

CC(CC)C1CCN(N=O)CC1

Yosukemino · July 13, 2023, 6:51am

Hi, @bhaskarpgcb

Thank you for asking me. I posted it in the case study thread. If you mentioned Chains of ≥5 rule, it is for acyclic N-nitroso compound.

VENKATESAN.G · August 11, 2023, 5:46pm

Thanks for your effort and sharing to everyone one.

sarushail · August 22, 2023, 7:16am

Its really great efforts Yosukemino!! thanks for the same and would like to hear more from you.
Do you have any read-across for category 1 compound which you mentioned in visualization?

kapilvaja · August 22, 2023, 9:35am

Thanks for your effort and sharing to everyone. it’s really helpful

Yosukemino · August 22, 2023, 2:51pm

Thank you for asking, @sarushail. As far as I know, the surrogate used by EMA is eight compounds, NDEA, NDMA, NTHP, N-Nitrosopiperidine, NMPEA, NNK, NMOR, and NDPh.

And FDA said the following compounds should be considered for use as surrogates due to the availability of robust mutagenicity and carcinogenicity data: NDMA, N-nitroso piperidine (NPIP), 4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK), N-nitroso pyrrolidine (NPYR), and N-nitroso morpholine(NMOR).

If you want to apply the read-across method to nitrosamines, you can consider these surrogates as robustly tested ones at first. As the AIs were determined by Nonclinical Working Party, appropriate surrogates might not be found.