Modeling physicochemical interactions affecting in vitro cellular dosimetry of engineered nanomaterials: application to nanosilver

Dwaipayan Mukherjee, Bey Fen Leo, Steven G. Royce, Alexandra E. Porter, Mary P. Ryan, Stephan Schwander, Kian Fan Chung, Teresa D. Tetley, Junfeng Zhang, Panos G. Georgopoulos

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


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.

Original languageEnglish (US)
Article number2616
JournalJournal of Nanoparticle Research
Issue number10
StatePublished - Oct 2014

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Atomic and Molecular Physics, and Optics
  • Chemistry(all)
  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics


  • Agglomeration
  • Cellular dosimetry
  • Dissolution
  • Engineered nanomaterials
  • Instrumentation
  • Modeling and simulation
  • Monte Carlo
  • Settling


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