SimpleBox4Planet: environmental fate modelling of PFASs and their alternatives via the Enalos Cloud Platform

Abstract

This work presents the development of SimpleBox4Planet, a user-friendly web application implementation of SimpleBox, and demonstrates its use in facilitating the assessment of the environmental fate of per- and polyfluoroalkyl substances (PFASs) as well as other chemicals of interest, with the aim of supporting research into safer chemical alternatives with lower environmental impact. The SimpleBox4Planet web application is freely accessible on the Enalos Cloud Platform (https://www.enaloscloud.novamechanics.com/proplanet/simplebox4planet/ and https://www.enaloscloud.novamechanics.com/chiasma/simplebox4planet/). The SimpleBox4Planet web application integrates the SimpleBox (version 4.04) multimedia mass balance model (based on a ‘Mackay type’ model), accommodating both steady-state (level III) and quasi-dynamic (level IV) computations of mass flows and chemical concentrations across three environmental scales: regional, continental and global, while also considering the chemical distributions at each scale across environmental compartments, including air, soil, water and sediment, thus streamlining the workflow and enhancing visualisation of the model outcomes. The complexities related to modelling SimpleBox through MS Excel spreadsheets are eliminated through the design of the user-friendly graphical user interface (GUI) provided by SimpleBox4Planet. This interface enables users to input the physicochemical properties of any chemical of interest (based on its CAS number) from the CompTox Chemicals Dashboard either directly or dynamically through application programming interfaces (APIs), to define emission rates, and to configure landscape settings. Both expert and non-expert users can efficiently perform complex multimedia fate modelling, significantly broadening the tool's applicability in regulatory, academic, and industrial contexts. Furthermore, the platform facilitates integration with other tools and models, including Life Cycle Impact Assessment (LCIA) frameworks, and can be used as an input to risk assessment, to support the evaluation of both ecotoxicological and human health impacts.