SimpleBox4nano: Environmental Fate Modelling of Nanomaterials via the Enalos Cloud Platform

Abstract

This work presents the development of a web application, freely accessible through the Enalos Cloud Platform (https://www.enaloscloud.novamechanics.com/insight/simplebox4nano/), that integrates the environmental fate model SimpleBox4nano, and eliminates the complexities associated with the original Excel-based implementation. The web application replicates the full functionality of the original SimpleBox4nano model (version 4.01, released on 16 February 2024) and extends it further by including the option for dynamic simulations and advanced analyses of nanomaterial mass flows and chemical concentrations across multiple environmental compartments (air, soil, water and sediment) at regional, continental and global scales. Predefined nanomaterials and environmental landscape settings are included as defined in the original model, while users are also enabled to define custom nanomaterials by manually specifying their physicochemical properties. Users can add custom emission scenarios and environmental settings directly through the graphical user interface (GUI). Several model scenarios and case studies are presented to demonstrate the usability, reliability, and accuracy of the web application. A comparison functionality is integrated into the web application, enabling users to compare the predicted environmental mass distributions of multiple selected nanomaterials and a sensitivity exploration feature is integrated to support Safe and Sustainable by Design (SSbD)-oriented screening by identifying influential physicochemical properties through multi-run simulations. In addition, the web application incorporates a fate factor calculation module, a key parameter required for determining characterization factors in Life Cycle Impact Assessment (LCIA), to support the evaluation of both ecotoxicological and human health impacts. RESTful APIs have been integrated to ensure interoperability with external platforms.