A Data-Driven Framework for Predicting PHBV Biodegradation-Induced Weight Loss Based on Laboratory and...

Polyhydroxyalkanoates (PHAs) emerge as promising biodegradable polymers for sustainable applications, yet predicting their biodegradation behavior under different environmental conditions remains challenging. In this study, we propose a novel data-driven computational framework for predicting biodegradation-induced weight/mass loss in PHA-based materials. A comprehensive database of poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV)-based formulations was manually curated by systematically collecting and harmonizing material descriptors, environmental parameters, and experimental biodegradation outcomes from laboratory- and large-scale studies conducted in soil, marine, freshwater, and compost environments. Multiple regression-based quantitative structure-activity relationship (QSAR) models were developed and rigorously validated, demonstrating high predictive performance and strong correlations between polymer structure, environmental conditions and degradation behavior. "Exposure time", "degradation environment" and "hydroxybutyrate (HB) ratio" were identified as the most important features for weight loss. Finally, the predictive model was integrated into the Jaqpot computational platform, enabling open access and facilitating data-driven assessment and design of biodegradable polymer systems.