QSAR Flex 

Created in collaboration with the US FDA to aid in evaluating the carcinogenic potency of nitrosamines.

NEW! CPCA Prediction Module
Assign a potency category to your N-nitrosamine compounds using the Carcinogenic Potency Categorization Approach (CPCA).

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

  • Remove guesswork & follow the flowchart
  • Correctly count α-Hydrogens
  • Identify deactivating and activating features
  • Flag CPCA exception cases

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. 

Read-Across

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.

Experimental Data

The robustness of the carcinogenicity data must be considered when selecting appropriate analogs.

Molecular Property Prediction

Properties such as molecular weight, lipophilicity, and water solubility should be considered when selecting and justifying surrogate compounds.

Related Research

2023, QSAR Flex, Webinar

Exploring the CPCA Framework: Defining Acceptable Intake for NDSRIs

9 Jan 2024

Discover the latest advancements in establishing acceptable intake limits for NDSRIs through the innovative Carcinogenic Potency...

2023, Publication

Confidence score calculation for the carcinogenic potency categorization approach (CPCA) predictions for N-nitrosamines

29 Dec 2023

We present a method for computing confidence in the Carcinogenic Potency Categorization Approach CPCA based predictions...