ACD/Impurity Profiling Suite predicts a variety of toxicological endpoints to help users assess the genotoxic and carcinogenic potential of impurities and degradants. Developed through a collaborative agreement with the US Food and Drug Administration (FDA), the software can be used as part of an ICH M7(R2) workflow to help prepare regulatory submissions and remain compliant. It determines the ICH M7(R2) classification for impurities and degradants and predicts 21 toxicological endpoints from structure, identifying potentially hazardous structural fragments responsible for carcinogenic and genotoxic activity. The software provides insight into the possible mechanisms of toxic effects and assesses the reliability of predictions. It calculates properties for single compounds or series of compounds in the Spreadsheet workspace, reducing experimental testing for genotoxicity. The software classifies structures according to ICH M7(R2) guidelines, providing supporting evidence for class assignments and recommendations for appropriate control measures. Predictions are based on curated public and regulatory data (provided by the FDA). The expert system identifies 67 alerting groups of toxicophores known from the literature. Both a probabilistic and knowledge-based model are included, and models follow OECD validation principles. A weight of evidence (WOE) approach provides information when a conclusive classification cannot be made from experimental data alone. Results from Impurity Profiling Suite are accepted by the FDA, European Medicines Agency (EMA), and other regulators.

Features & Benefits

• ICH M7(R2) Classification
  • Classifies structures according to ICH M7(R2) guidelines for user review.
• Reliable Predictions
  • Predictions are based on curated public and regulatory data from the FDA.
• Expert System
  • Identifies 67 alerting groups of toxicophores known from the literature.
• Weight of Evidence (WOE) Approach
  • Provides information when a conclusive classification cannot be made from experimental data alone.
• Toxicity Assessment
  • Quickly assesses the toxicity of impurities and degradants.
• Cost-Effective Choice
  • An economical choice for small and medium-sized organizations, as well as large pharma/biotech.
• ICH M7 Classifications
  • Provides ICH M7 classifications for Class 1, 2, 3, and 5.
• Structure Highlighting
  • Shows the ICH M7 Class for hazardous fragments with structure highlighting and data for similar structures in the knowledgebase.
• Calculate Toxicological Endpoints
  • Calculate toxicological endpoints for hundreds or thousands of compounds. Use the spreadsheet view to sort, filter, plot, and rank results.
• General Features
  • Calculate toxicity endpoints for organic molecules from structure.
• Automatic Detection
  • Automatic detection of tautomeric forms (for applicable prediction modules).
• ICH M7(R2) Classification
  • See the ICH M7(R2) classification for your compound.
  • Class 1—Known carcinogen
  • Class 2—Known mutagen
  • Class 3—Alerting/potentially hazardous structure
  • Class 5—No alerts or sufficient data for lack of mutagenicity
• Weight of Evidence Evaluation
  • When a definitive classification cannot be made from experimental data alone, you are provided with an evaluation based on a weight of evidence (WOE) approach.
• Structure Highlighting
  • Structure highlighting to indicate the alerting group/sub-structure.
• Results from the probabilistic model
  • Results from the probabilistic model are presented as a Tree.
• Similar Structures
  • See the 5 most similar structures in the training set with name, CAS number, and experimental results.
• Calculate Toxicological Endpoints
  • Calculate toxicological endpoints for libraries of compounds and use built-in tools to sort, filter, plot, and rank results.
• Reporting
  • Report ICH M7(R2) assessments or other results to PDF or copy/paste to your application of choice.