Modelling the interactions of advanced micro- and nanoparticles with novel entities

Zhang, F.

Novel entities may pose risks to humans and the environment. The small particle size and relatively large surface area of micro- and nanoparticles (MNPs) make them capable of adsorbing other novel entities, leading to the formation of aggregated contamination. In this dissertation, we utilized advanced computational methods, such as molecular simulation, data mining, machine learning, and quantitative structure-activity relationship modeling. These methods were used to investigate the mechanisms of interaction between MNPs and other novel entities, the joint toxic action of MNPs and other novel entities, the factors affecting their joint toxicity to ecological species, as well as to quantitatively predict the interaction forces between MNPs and other novel entities, and the toxicity of their mixtures. The results indicate that understanding the mechanisms of interactions between novel entities and their modes of joint toxic action can provide an important theoretical basis for...Show moreNovel entities may pose risks to humans and the environment. The small particle size and relatively large surface area of micro- and nanoparticles (MNPs) make them capable of adsorbing other novel entities, leading to the formation of aggregated contamination. In this dissertation, we utilized advanced computational methods, such as molecular simulation, data mining, machine learning, and quantitative structure-activity relationship modeling. These methods were used to investigate the mechanisms of interaction between MNPs and other novel entities, the joint toxic action of MNPs and other novel entities, the factors affecting their joint toxicity to ecological species, as well as to quantitatively predict the interaction forces between MNPs and other novel entities, and the toxicity of their mixtures. The results indicate that understanding the mechanisms of interactions between novel entities and their modes of joint toxic action can provide an important theoretical basis for establishing effective risk assessment procedures to mitigate the effects of novel entities on ecosystems and human health. Furthermore, this dissertation provides important technical support and a practical basis for the quantitative prediction of the environmental behavior and toxicological effects of novel entities and their mixtures by applying various advanced in silico methods individually or in combination.
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Modelling the interactions of advanced micro- and nanoparticles with novel entities