STopTox

STopTox predicts acute oral toxicity, acute dermal toxicity, acute inhalation toxicity, skin irritation and corrosion, eye irritation and corrosion, and skin sensitization using ensemble QSAR models built on extensive curated datasets to support non-animal acute toxicity assessment.

Key Features:

• Integration of Extensive Datasets: Built on the largest publicly available dataset for acute toxicity endpoints, providing broad chemical coverage for model development.
• QSAR Model Ensemble: Employs an ensemble of Quantitative Structure-Activity Relationship (QSAR) models tailored to each of the six regulatory endpoints.
• Validation and Testing: Models were validated using newly identified compounds not included in the training datasets to assess predictive performance and generalizability.
• OECD QSAR Principles: Model development and validation adhere to OECD QSAR principles to ensure scientific validity and regulatory relevance.

Scientific Applications:

• Regulatory Compliance: Supports assessment of chemicals against regulatory acute toxicity endpoints to inform acceptance of alternative methods to animal testing.
• Research and Development: Enables rapid screening of chemical libraries to prioritize compounds with potential toxicological risks or favorable safety profiles.
• Safety Assessments: Provides preliminary toxicity predictions to inform experimental design and risk assessment strategies for acute effects.

Methodology:

Integration of curated chemical-structure datasets into a suite of QSAR models assembled as an ensemble, with model development and validation performed using external (newly identified) compounds and conducted in accordance with OECD QSAR principles.