How NovaMechanics deployed SimpleBox v4.04 as a cloud-based FAIR-compliant web application for modelling the environmental fate of PFAS and their alternatives across planetary scales — covering arctic, moderate, and tropic climate zones. 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.
