CompTox Chemistry Dashboard

CompTox Chemistry Dashboard provides integrated, structure-curated chemical data including physicochemical properties, exposure information, environmental fate and transport characteristics, in vivo toxicity, and in vitro bioassay results to support environmental science and computational toxicology.

Key Features:

• Comprehensive Data Integration: Aggregates physicochemical properties, environmental fate and transport data, exposure information, usage patterns, in vivo toxicity data, and in vitro bioassay results and links to EPA resources and public-domain databases.
• Advanced Search Capabilities: Performs batch searches and direct chemical identifier mapping, supports non-targeted analysis and identification of chemicals using mass spectrometry techniques, and enables downloading of multiple data streams in various formats.
• Extensive Database Content: Contains approximately 760,000 substances in the chemistry database.
• Quality Control and Curation: Applies manual and automated curation techniques as part of EPA's DSSTox project to enforce consistency among substance-structure identifiers and perform list curation reviews.
• Domain and Regulatory Coverage: Expands into high-interest or data-rich domains relevant to EPA regulatory focus, including chemicals listed under the Toxic Substances Control Act.

Scientific Applications:

• Computational Toxicology and Hazard Assessment: Integrates structure-curated data with in vivo and in vitro results to support computational toxicology analyses and hazard assessment.
• Non-Targeted Analysis and Mass Spectrometry Identification: Supports identification of chemicals in non-targeted analysis workflows using mass spectrometry and identifier mapping.
• Exposure and Environmental Fate Analysis: Enables exposure assessment and environmental fate and transport analyses using aggregated physicochemical and usage data.
• Regulatory Chemical Evaluation: Provides structure-validated substance data to support regulatory prioritization and evaluation, including chemicals under the Toxic Substances Control Act.

Methodology:

A cheminformatics layer integrates data onto a structure-curated DSSTox database; content is produced via manual and automated curation and the system supports batch identifier mapping, non-targeted analysis, mass spectrometry-based identification, and link-outs to EPA and public-domain databases.