In silico toxicology including QSAR & Read-across

Genotoxicity Predictions:

• Drug Impurities: Assessing the genotoxicity potential of drug impurities according to ICH M7 guidelines using complementary QSAR methodologies.
• Extractables and Leachables (E&L): Conducting genotoxicity assessments in line with industry best practices based on ICH M7 guideline.
• Plant Protection Products: Evaluating the genotoxic potential of pesticide residues with integrated QSAR tools, including OECD QSAR Toolbox profilers and commercial software.
• Food Flavorings: Utilizing QSAR methodologies that integrate OECD QSAR Toolbox and commercial software for genotoxicity assessments.
• Non-Intentionally Added Substances (NIAS): Employing a combination of QSAR tools, including free and commercial platforms, to assess genotoxicity.

Skin Sensitization Predictions:

• Utilizing QSAR and read-across methodologies to predict skin sensitization potential, complemented by chemical absorption predictions through the skin.

Read-Across for Compound-Specific Limit Derivation:

• PDE Derivation for E&Ls.
• Acceptable Intake Limit Derivation for N-Nitrosamines (including NDSRI and small-molecule N-nitrosamines).
• Non-Genotoxic Impurity Qualification: Ensuring compliant safety evaluations, even in the absence of extensive experimental data.
• Margin of Safety Derivation for food-related substances.

ADME Predictions:

• Physico-Chemical Properties: Predicting water solubility, logP, and other relevant properties.
• CYP Inhibition: Including mechanism-based inhibition relevant for drug-drug interactions.
• Bioactivation: Evaluating metabolic pathways.
• Chemical Absorption: Predicting dermal absorption using QSAR tools.

Endocrine Disruption (ED) Profiling:

• Comprehensive in silico profiling to assess endocrine activity.

Skin and Eye Irritation Potential Predictions:

• Employing QSAR and read-across strategies to predict skin and eye irritation for data-poor substances.

Acute Toxicity Predictions:

• Supporting classification and labeling through acute toxicity predictions.

In Silico Screening for Liability Identification:

• Screening for potential liabilities such as genotoxicity, carcinogenicity, cardiotoxicity, reproductive and developmental toxicity, organ toxicity, skin and eye irritation, skin sensitization, acute toxicity, endocrine activity, and neurotoxicity. This approach enhances safe drug development and informed decision-making.

Protein Toxicity Evaluation:

• In silico evaluation of protein toxicity using state-of-the-art methodologies and advanced bioinformatics.

Chemoinformatics Services:

• Data Handling and Management: Expert support in managing extensive datasets, including batch generation of predictions and analyses.
• Data Curation: curation of toxicity and pharmacological data to ensure accuracy, consistency, and quality, facilitating effective and reliable data-driven decision-making.