Impurity Profiling Suite™: Assess the Safety Profile Of Pharmaceutical Impurities

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

How it Works

Toxicity Data for Expert Review in Seconds with Impurity Profiling Suite

1. Draw/import your structure(s
2. Review results and make decisions
3. Report your assessment to PDF

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.