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Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments
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Researchers used computational chemistry to model the biodegradability of phthalate plasticizers and design more degradable variants for use in both marine and freshwater environments. This theoretical approach could guide development of safer plastic additives that break down more readily in nature.
The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP-COOH, DBP-CHO, DBP-OH, DINP-NH2, and DINP-NO2) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP-OH can generate .OH and provides free radicals for the photodegradation of microplastics in the environment.
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This computational chemistry dissertation used atomistic simulations to study the synthesis and properties of emerging polymer materials. Computational approaches to polymer design could accelerate development of biodegradable plastics that break down quickly rather than persisting as microplastics.
Environment-friendly transesterification to seawater-degradable polymers expanded: Computational construction guide to breaking points
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Researchers used computational modeling to design a guide for identifying hydrolysis-susceptible 'breaking points' in polyester structures, expanding the toolkit for creating seawater-degradable polymers through environment-friendly transesterification as an alternative to conventional non-biodegradable marine plastics.
Molecular‐Level Insights Into Solvent‐Dependent Interactions Governing the Solubility of Polyhydroxyalkanoates
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Scientists used computer modeling to understand exactly how a biodegradable plastic alternative (called PHA) dissolves and interacts with different solvents at the molecular level. This matters because PHA plastics break down naturally without leaving behind the harmful residues linked to microplastic pollution, and this research could help engineers design better, more sustainable PHA products to replace conventional plastics in packaging and other everyday items. While this is early-stage chemistry research rather than a human health study, it supports progress toward reducing plastic waste that can affect our food, water, and bodies.
Experimental modeling of biodegradable microplastics
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Researchers experimentally modeled the formation of biodegradable microplastics by subjecting polymers to environmental degradation factors, characterizing the resulting particles' surface properties and their capacity to adsorb toxic chemicals and microorganisms relevant to ecological risk assessment.
Biodegradation behavior of polyesters with various internal chemical structures and external environmental factors in real seawater
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Researchers tested how different types of biodegradable polyester plastics break down in real ocean conditions off the coast of South Korea. They found that the chemical structure of each polyester, particularly its crystallinity and glass transition temperature, significantly influenced how quickly it degraded. The study provides practical guidance for designing biodegradable plastics that will actually break down effectively in marine environments.
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