Abstract
Aqueous modelling of chemical speciation in simulated lung fluid (SLF) enables a better understanding of the underlying chemical factors that influence metal(loid) inhalation bioaccessibility from airborne particulate matter. Such an approach can be used to supplement experimental techniques that are integral to the health risk assessment of metal(loid) exposure by inhalational routes. In this paper, we modelled the aqueous chemistry of airborne particulate-bound metal(loid)s (As, Cu, Mn, Pb and Zn) in a SLF based on Gamble’s solution (neutral pH). The modelling was performed using two software packages (Geochemist’s Workbench 14 and OLI Studio 9.5) and a total of five thermochemical databases (GWB Thermo, MINTEQ, PHREEQC, WATEQ4F and the default database for OLI Studio). Modelled results were compared with experimentally determined bioaccessibilities for the NIST 2710a standard reference material (SRM) and with literature-reported bioaccessibilities for NIST 1648a and BCR 038 SRMs. Whilst the models correctly describe the observed increase in bioaccessibility for more dilute solid/liquid extraction ratios, the performance of the models against the fractional bias of the mean (FBmean) and the normalised mean square error (NMSE) statistical metrics was generally outside the acceptance criteria. Findings from an analysis of the main aqueous chemical species predicted to be present in SLF indicate that carbonate and chloride complexes of Cu, Mn, Pb and Zn predominate, whilst free cations (for Cu, Mn and Zn) and hydroxides (for Cu) also play a role in solubilisation. Arsenic is not predicted to form significant complexes with the SLF components and is present in solution mainly as the HAsO42− ion and its conjugate acid, H2AsO4−. For modelled runs where glycine and citrate were present, significant increases in the bioavailability of Cu and Zn were predicted as a result of complexation with these ligands. An additional finding from our experimental bioaccessibility results for NIST 2710a was that the inclusion of the lung fluid surfactant dipalmitoylphosphatidylcholine (DPPC) in the SLF did not significantly affect the bioaccessibility. Our study provides useful insights into the likely aqueous- and solid-phase speciation of metal(loid)s in SLF and highlights that future developments in this area should consider the role of mineralogy and surface interactions.
Highlights
Inhalation of particulate matter (PM), especially the finer fractions, can contribute to adverse health outcomes, including increased incidence of allergies, asthma, bronchitis, emphysema and cancers [1]
In In this paper, evaluatedwhether whether aqueous chemical modelling can allow a this paper,we we have have evaluated aqueous chemical modelling can allow a better understanding of the underlying chemical factors influencing inhalation bioacbetter understanding of the underlying chemical factors influencing PTE inhalation biocessibility from particulate matter
An approach can be used to suppleexperimental techniques that are integral to the health risk assessment of exposure byexpoment experimental techniques that are integral to the health risk assessment of PTE
Summary
Inhalation of particulate matter (PM), especially the finer fractions, can contribute to adverse health outcomes, including increased incidence of allergies, asthma, bronchitis, emphysema and cancers [1]. Fine particulate fractions, i.e., those with an aerodynamic diameter less than 4 μm, are most likely to deposit in the alveoli [3], whereas larger particulates may become impacted upon the mucous-lined surfaces of the nasopharynx and tracheobronchial regions of the respiratory tract [4]. These different deposition locations determine the residence time of the particle in the lungs and the composition of the lung fluid into which bound contaminants, such as metals/metalloids, might be extracted [5].
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