QSAR Flex
Created in collaboration with the US FDA to aid in evaluating the carcinogenic potency of nitrosamines.
Individual Compound Nitrosation
Evaluate the nitrosation potential of various amines and related compounds
Synthetic Route Nitrosation
Predict the formation N-nitrosamines in each step of the synthetic route of your API
Categorize Compounds according to Regulatory Guidance
Predict acceptable intake (AI) levels according to guidance issued by EMA, US FDA, and Health Canada
Error-Free Score Calculation
Advanced Surrogate Search
Search for surrogates with robust data
Batch Mode Execution
Evaluate multiple compounds in a single query
The chemical structure of the NDSRI in question usually differs significantly in size and complexity when compared with nitrosamines that have experimental carcinogenicity data. To compare the query chemical with the most relevant analogs, QSAR Flex can perform an analog search based on structural features in the immediate vicinity of the N-Nitrosamine moiety.
Where carcinogenicity study data for an impurity are of lesser quality as described in ICH M7, a surrogate compound with carcinogenicity data may be used to derive an acceptable intake but should be scientifically justified. Read-across can be used for justification purposes.
The robustness of the carcinogenicity data must be considered when selecting appropriate analogs.
Properties such as molecular weight, lipophilicity, and water solubility should be considered when selecting and justifying surrogate compounds.
