The deposition and destruction of toxicants in pulmonary surfactant layer are important processes in human health and medical care. We have introduced classical density functional theory (CDFT) to provide insight into this process. Nine typical heavy metal toxicants with different size and shape in PM2.5 were considered, and their free energy and structural information have been examined. The free energy profile indicates various valuable information. When considering single-molecule transport, there exist energy well during the transport and the toxicant molecules will trap in the surfactant layer. PbO, As2O3, and CdO are the three toxicants most easily deposited in the pulmonary alveolus, which is consistent with survey data. CuO appears to be the easiest toxicant to transport through the surfactant layer. However, for larger spherical particles, the energy well trends to transform into energy barrier and the barrier height is proportional to particles’ diameter. Moreover, the change in the interfacial tension reveals that CrO3, V2O5, and FeO are the three toxicants most decreased the interfacial tension and may be the most ruinous toxicants in PM2.5. Structural analysis indicates that the toxicants tend to pass through the surfactant layer with rotation. The configuration of the pulmonary surfactant was examined by extending our previous work to polymer systems, and it appears that both the configurational entropy and the direct interaction between the surfactant and the toxicant dominate the configuration of the pulmonary surfactant layer.

Heavy metal toxicants deposition and destruction in pulmonary surfactant layer: Classical density functional prediction

2019 Fall National Meeting

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