Modeling physicochemical interactions affecting in vitro cellular dosimetry of engineered nanomaterials: application to nanosilver
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Engineered nanomaterials (ENMs) possess unique characteristics affecting their interactions in biological media and biological tissues. Systematic investigation of the effects of particle properties on biological toxicity requires a comprehensive modeling framework which can be used to predict ENM particokinetics in a variety of media. The Agglomeration-diffusion-sedimentation-reaction model (ADSRM) described here is stochastic, using a direct simulation Monte Carlo method to study the evolution of nanoparticles in biological media, as they interact with each other and with the media over time. Nanoparticle diffusion, gravitational settling, agglomeration, and dissolution are treated in a mechanistic manner with focus on silver ENMs (AgNPs). The ADSRM model utilizes particle properties such as size, density, zeta potential, and coating material, along with medium properties like density, viscosity, ionic strength, and pH, to model evolving patterns in a population of ENMs along with their interaction with associated ions and molecules. The model predictions for agglomeration and dissolution are compared with in vitro measurements for various types of ENMs, coating materials, and incubation media, and are found to be overall consistent with measurements. The model has been implemented for an in vitro case in cell culture systems to inform in vitro dosimetry for toxicology studies, and can be directly extended to other biological systems, including in vivo tissue sub-systems by suitably modifying system geometry.
KeywordsEngineered nanomaterials Agglomeration Dissolution Settling Monte Carlo Cellular dosimetry Modeling and simulation Instrumentation
Support for this work has been primarily provided by the NIEHS funded RESAC Center (Respiratory Effects of Silver and Carbon Nanomaterials—Grant Number U19ES019536-01). Additional support has been provided by the NIEHS sponsored Center for Environmental Exposures and Disease (CEED—Grant Number NIEHS P30E5S005022) at EOHSI. This work has not been reviewed by and does not necessarily represent the opinions of the funding agency. We would like to thank Linda Everett (Rutgers University) for editorial assistance and help with preparing the figures.
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