Structure-Activity Relationship of N-Nitrosamines

The early structure-activity studies [69, 70] were limited in the number of compounds studied but showed that reasonable correlations could be drawn between the structure of compounds and their biological activity without a complete understanding of the underlying mechanisms involved. Chou and Jurs [71] expanded the approach to structure-activity relationships by applying computer-assisted mathematical and statistical methods to a large set of N-nitroso compounds. These methods 

N-nitrosoamines cannot be dissected into active and inactive regions, but they must be considered in their entirety. Therefore, one cannot simply look at the compounds and predict their carcinogenicity because no single region of the structure is responsible for the biological activity [81]. 

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