I want to visualize categorized compounds by CPCA in EMA Q&A rev.16.
Thanks @Yosukemino. You are adept in making things simple and easy to understand.
I am happy you are part of this platform!!
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 2 and Category 1
The alfa-hydrogen on one side or both sides looks potent in the compounds of Category 1 and 2.
@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.
Agreed, this is a great and effective visualisation!
Great work @Yosukemino very effective visualisation
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.
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.
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.
Thanks for your effort and sharing to everyone one.
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?
Thanks for your effort and sharing to everyone. it’s really helpful
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.
I will post the visualization of the NDSRI list by the FDA.
NDSRI list by FDA Category 1.pdf (1.5 MB)
NDSRI list by FDA Category 2.pdf (1.5 MB)
NDSRI list by FDA Category 4.pdf (2.0 MB)