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Impurity Profiling Suite™

Assess the Safety Profile of Pharmaceutical Impurities

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Impurity Profiling Suite™ Overview

Predict Genotoxic & Carcinogenic Endpoints to Meet ICH M7(R2) Guidelines

ACD/Impurity Profiling Suite predicts a variety of toxicological endpoints to help you 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 your ICH M7(R2) workflow—to help prepare regulatory submissions and remain compliant.

  • Determine the ICH M7(R2) classification for impurities and degradants
  • Predict 21 toxicological endpoints from structure; for mechanisms of hazardous activity including:
    • Mutagenicity (AMES test and other procaryote and eucaryote test systems)
    • Clastogenicity
    • Other DNA damage
    • Carcinogenicity
    • Endocrine disruption mechanisms
  • Identify potentially hazardous structural fragments responsible for carcinogenic and genotoxic activity
  • Gain insight into the possible mechanisms of toxic effects
  • Assess the reliability of predictions
Benefits

Why Choose Impurity Profiling Suite?

Make Data-Driven Decisions with Confidence

  • The software classifies structures according to ICH M7(R2) guidelines for your review
  • Supporting evidence for class assignments and recommendations for appropriate control measures make decision-making simple

Trust in Reliable Predictions

  • 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. 53 of those account for point mutational and/or clastogenic mechanisms of DNA damage, and 14 substructures represent carcinogens acting by non-genotoxic mechanisms.
  • Easily evaluate the reliability of results with reliability index, display of similar structures, and literature references for experimental data

Compliant with the ICH M7 Guidelines

  • Both a probabilistic and knowledge-based model are included
  • 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

Quickly Assess the Toxicity of Impurities & Degradants

  • Calculate properties for single compounds or series of compounds in the Spreadsheet workspace
  • Reduce experimental testing for genotoxicity

The Cost-Effective Choice

  • Impurity Profiling Suite is the economical choice for small and medium-sized organizations, as well as large pharma/biotech

Weight of evidence information is provided when the classification is Inconclusive

See the ICH M7 Class for hazardous fragments with structure highlighting and data for similar structures inthe knowledgebase

Calculate toxicological endpoints for hundreds or thousands of compounds. Use the spreadsheet view to sort, filter, plot, and rank results

Impurity Profiling Suite provides ICH M7 classifications for Class 1, 2, 3, and 5

How it Works

Toxicity Data for Expert Review in Seconds with Impurity Profiling Suite

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  • 1 Draw/import your structure(s)
  • 2 Review results and make decisions
  • 3 Report your assessment to PDF
Customer Reviews
“We used the analysis results of Percepta Impurity Profiling Suite as evidence for submissions to regulators in China and abroad for acceptance”

Yao Xiaohua
R&D Analysis Manager for a pharma company, China.

Product Features

Impurity Profiling Features

  • Calculate toxicity endpoints for organic molecules from structure (draw in-app, or copy/paste from third-party drawing packages); SMILES string; InChI code; imported MOL, SK2, SKC, or CDX files; or search by name in the built-in dictionary
  • Automatic detection of tautomeric forms (for applicable prediction modules)
    • Select the canonical or major form
  • See the ICH M7(R2) classification* for your compound. The software provides the following classifications based on experimental data and QSAR predictions:
    • Class 1—Known carcinogenClass 2—Known mutagenClass 3—Alerting/potentially hazardous structureClass 5—No alerts or sufficient data for lack of mutagenicityWhen a conclusive classification cannot be made, ICH M7 Class is reported as Inconclusive.*Class 4 assignments for parent-derivative relationships are not provided by the software at this time.
  • 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 involving:
    • The probability of hazardous effects reported by statistical models and confidence of predictions
    • Presence of alerting groups known from the literature
    • Evidence from experimental data for the most similar compounds from the built-in database
    • Other mitigating factors
  • Structure highlighting to indicate the alerting group/sub-structure
  • View a full list of alerting groups and hazardous fragments in the structure along with:
    • Statistical data about positive and negative compounds with that group/fragment
    • Z score indicating statistical significance that the fragment contributes to a positive test in the assay
    • Description of the mechanism of action and literature references
  • Results from the probabilistic model are presented as a Tree
    • Individual nodes corresponding to particular endpoints are grouped into higher level nodes according to a species/test system and mechanism of action. Information for each endpoint includes:
      • p-value—probability that a compound will result in a positive test in the respective assay
      • Coverage—an indication of whether or not the compound belongs to the Model Applicability Domain according to the calculated reliability index (RI) value
      • Call—“+” or “-“ indicates the compound can be reliably classified as Positive or Negative in that assay on the basis of p and RI values; undefined when it cannot be reliably classified
    • See the 5 most similar structures in the training set with name, CAS number, and experimental results (positive or negative, quantitative TD50 value, and tumor target sites in case of carcinogenicity)
  • Calculate toxicological endpoints for libraries of compounds and use built-in tools to sort, filter, plot, and rank results
    • Set user-defined label colors
    • Filter results numerically
    • Sort results by ascending/descending values
  • Retrieve results of previously calculated values in your activity history
  • Report ICH M7(R2) assessments or other results to PDF or copy/paste to your application of choice
  • Add custom models/algorithms by connecting to an existing web service using an XML protocol, or in the form of a DLL (available in thin client deployments only)
Deployment/Integration Options

How to Deploy Impurity Profiling Suite

Impurity Profiling Suite is available as a windows-based thick client application. The software can be installed on individual computers or made available on a network from a central source. The graphical user interface of Impurity Profiling Suite offers all the tools you need to assess the safety of compounds.

Additional Information

What You Need to Know About the ICH M7 Guideline

The ICH M7 guideline offers a practical framework for the identification, categorization, qualification, and control of genotoxic impurities to limit potential carcinogenic risk.

The key takeaways of ICH M7(R2) are:

  • Regulatory agencies permit the use of two complimentary (Q)SAR methodologies that follow the validation principles set forth by the Organization for Economic Co-operation and Development (OECD), in lieu of expensive in vitro testing
    • (Q)SAR and Structure-Activity Relationship (SAR) methodologies
  • Applying expert review is a crucial step that allows you to justify your case
  • You may use existing data to support your decisions and submissions

OECD validation principles state that (Q)SAR models must adhere to the following:

  • A defined endpoint
  • An unambiguous algorithm
  • A defined domain of applicability
  • Appropriate measures of goodness-of-fit, robustness, and predictivity
  • A mechanistic interpretation, if possible

In addition, predictions with the most recent software version are preferred. At minimum, the software version should be included in your submission.

What's New!

What's New in Impurity Profiling Suite v2024

  • Compliance with the updated ICH M7(R2) Guideline
  • Automatic citation of allowed exposure limits for commonly encountered impurities as indicated in the ICH M7(R2) Guideline
  • Improved accuracy and reliability of the statistical model for predicting genotoxicity due to the expanded Ames Test training library

Read the Full List of What’s New

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