The Challenge
Understanding Global PFAS Distribution
PFAS (per- and polyfluoroalkyl substances) are persistent environmental contaminants found in water, soil, air, and biota worldwide. Regulatory bodies need tools to predict environmental distribution and persistence of these "forever chemicals" and their alternatives. Existing tools were limited to local/regional scales and lacked FAIR data principles, REST APIs, and cloud deployment for broad accessibility.
Our Methodology
A multi-stage approach to planetary-scale environmental fate modelling
Multimedia Fate Framework
Implemented SimpleBox v4.04 (Mackay Level III/IV) with 9 environmental compartments at regional and continental scales (air, fresh water, sea water, natural soil, agricultural soil, other soil, freshwater sediment, seawater sediment, vegetation) plus 5 at global scale.
Multi-Zone Planetary Coverage
Extended the model to cover three climatic zones: arctic, moderate, and tropic. Each zone includes its own set of compartments, enabling global-scale fate predictions under varying environmental conditions.
PFAS and Alternatives Database
Integrated ~4,000 PFAS and alternative substances from the EPA CompTox Chemicals Dashboard via automated API queries. Users can select predefined substances or input custom chemical properties.
Steady-State and Dynamic Simulations
Implemented both steady-state (Level III) and quasi-dynamic (Level IV) simulation modes. Users can compute chemical concentrations, mass distributions, and fate factors across all compartments.
Chemical Comparison Tool
Developed a built-in comparison module allowing side-by-side evaluation of PFAS vs. alternative chemicals across compartments, supporting regulatory decision-making and substitution assessments.
FAIR Cloud Deployment with REST API
Deployed on the Enalos Cloud Platform with full FAIR/FAIR4RS compliance, RESTful APIs (GET and POST), and integration with life cycle impact assessment (LCIA) frameworks.