By Kruhlak, N. L.; Chakravarti, S.; Kumaran, G.; Saiakhov, R. A.
FDA poster presented at Society of Toxicology Annual Meeting, San Diego USA 2022
A New Structural Similarity Method to Identify Surrogate Compounds for Assessing the Carcinogenicity of Nitrosamine Impurities
A New Structural Similarity Method to Identify Surrogate Compounds for Assessing the Carcinogenicity of Nitrosamine Impurities FDA.pdf (1.3 MB)
does it mean that all nitrosamines are not carcinogenic?
Just to clarify it is not possible to say a nitrosamine is not carcinogenic without an actual carcinogenic study (non mutagenic not neccesarilly means not carcinogenic). What this study (apart from other things) try to indicate is that there are nitrosamines more potent than others and for nitrosamines without carcinogenic data there are some strategies to develop an acceptable intake.
To @Diego_HM point, these are tools and models intended to predict and potentially classify. Any regulatory submission needs to be accompanied by confirmatory data. The simple output of a tool or software is not enough evidence.
Thank you for the excellent information, @Naiffer_Host, @chakravarti_suman, @saiakhov. This clarifies the essential features of SAR Analysis. I understand nitrosamines with alfa-methyl, beta-methyl, and unsaturated carbon-carbon bond at alfa-position should be carefully treated.