ChemFate

ChemFate predicts daily environmental concentrations of non-ionizable organics, ionizable organics, metal ions, and nanomaterials across nine different environmental compartments including air, freshwater, coastal seawater, natural soil, urban soil, and agricultural soil (with and without applied biosolids) to compare fate and transport of diverse chemical classes.

Key Features:

• Multi-Class Chemical Modeling: Integrates four specialized fate-and-transport models for non-ionizable organics, ionizable organics, metal ions, and nanomaterials.
• Multi-Compartment Daily Predictions: Simulates daily concentrations across nine different environmental compartments including air, freshwater, coastal seawater, natural soil, urban soil, and agricultural soil (with and without applied biosolids).
• Dynamic Framework: Accounts for variability in meteorological conditions, rates of environmental release, and region-specific characteristics.
• Enhanced Process Integration: Incorporates additional process representations beyond established models to improve predictive accuracy.
• Comparative Analysis Capability: Enables side-by-side comparison of different chemical classes under identical conditions to assess relative behavior and potential impacts.

Scientific Applications:

• Fate and Transport Studies: Models temporal behavior and distribution of chemicals across multiple environmental compartments for research on chemical persistence and movement.
• Toxicology and Ecological Risk Assessment: Identifies transient concentration spikes and accumulation trends and supports assessment of potential exceedance of toxicity thresholds (e.g., Cu2+ accumulation observed during runoff events).
• Comparative Assessment of Novel Materials: Compares environmental behavior of chemically diverse substances, including metallic nanoparticles and other nanomaterials.
• Case-Study Validation and Scenario Analysis: Supports validation and scenario evaluation as demonstrated in a Central Valley (California) case study of four fungicides.

Methodology:

Leverages established fate-and-transport models with additional process representations to simulate daily concentrations across compartments and was validated using a Central Valley (California) case study of four fungicides.