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<p>Understanding the dissolution behavior of ThO<sub>2</sub> in pulmonary environments is critical for evaluating biokinetic behavior and estimating internal dose from inhalation. We developed a computational model to simulate ThO<sub>2</sub> dissolution in simulated lung fluid, emphasizing the effects of particle age and α-recoil-induced damage. The model integrates particle geometry, defect generation, and surface reactivity to predict time-dependent dissolution across short to long durations. Simulations show rapid initial dissolution followed by passivation, with aged particles exhibiting enhanced early solubility. Benchmarking against in-vitro data demonstrates the utility of in silico tools for predicting actinide-oxide dissolution when experimental data are limited.</p>

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Simulating 229Th oxide dissolution in lung fluid: an in-silico approach for rapid benchmarking and risk assessment

  • 期刊论文

  • 发表日期：

    2025年12月9日

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  • Sarah Elizabeth Lu,
  • John Klumpp,
  • Katie Davis Anderson,
  • Zsuzsanna Macsik,
  • Jeremy Inglis,
  • Jennifer Harris,
  • Robert E. Steiner,
  • Stephen P. LaMont

摘要

Understanding the dissolution behavior of ThO2 in pulmonary environments is critical for evaluating biokinetic behavior and estimating internal dose from inhalation. We developed a computational model to simulate ThO2 dissolution in simulated lung fluid, emphasizing the effects of particle age and α-recoil-induced damage. The model integrates particle geometry, defect generation, and surface reactivity to predict time-dependent dissolution across short to long durations. Simulations show rapid initial dissolution followed by passivation, with aged particles exhibiting enhanced early solubility. Benchmarking against in-vitro data demonstrates the utility of in silico tools for predicting actinide-oxide dissolution when experimental data are limited.