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
- 1 Draw/import your structure(s)
- 2 Review results and make decisions
- 3 Report your assessment to PDF
Customer Reviews
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)
- 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:
- 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)