One program with multiple in silico tools for approaching complex risk assessments using a weight of evidence approach.

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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

FlexFilters Methodology

The FlexFilters platform enables the user to execute and integrate various computational toxicology tasks including read-across, molecular fragment handling, descriptor calculations, QSAR modeling, and predictions.

Endpoints and Models

Evaluate the following endpoints with QSAR Flex:

Carcinogenic Potency of N-Nitrosamines more

Molecular Properties

Ecotoxicity

Supporting Evidence
Data Curation

Curation of chemical data is a crucial starting step in any workflow and is carried out in QSAR Flex using the DataKurator tool.

Annual License

for routine testing needs
  • Unlimited Queries
  • Yearly Renewal
  • Local Installation
  • Software Updates Included
Best Value

Consulting

for minimal testing needs
  • Results and Reports Provided
  • Optional Expert Review
  • No Installation Required
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License packages are customized to meet the needs of the user. Factors that affect pricing include length of license, number of endpoints, and number of users. Please contact us to request a quote.

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Related Research

Fast and Efficient Implementation of Computational Toxicology Solutions Using the FlexFilters Platform

S. Chakravarti, S. Alla

Publication, 2023

Publication, 2023

Computational Prediction of Metabolic α-Carbon Hydroxylation Potential of N-Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment

S. Chakravarti

Poster, QSAR 2023

Improving Ecotoxicity QSAR Models Through Modular Integration of Expert Rules, Physicochemical Properties and Molecular Fragments

M. Girireddy, S. Chakravarti

Poster, SOT 2022

A New Structural Similarity Method to Identify Surrogate Compounds for Assessing the Carcinogenicity of Nitrosamine Impurities

N. Kruhlak et al.

Poster, SOT 2020

FlexFilters: A Scalable and Flexible QSAR Platform for Addressing Complex and Diverse Types of In Silico Safety Assessment of Chemicals

S. Chakravarti

Search for surrogates based on whole structure similarity or localized, fragment-based similarity.

Batch processing for analog-based assessments.

Analyze surrogate similarity using the Cross-Similarity Matrix.

Investigate experimental data of surrogates.