Evaluation
of a Conceptual Model for Gas-Particle
Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter
Linear Free Energy Relationships
Pourya Shahpoury
Gerhard Lammel
Alexandre Albinet
Aysun Sofuoǧlu
Yetkin Dumanoğlu
Sait C. Sofuoǧlu
Zdeněk Wagner
Vladimir Zdimal
10.1021/acs.est.6b02158.s001
https://acs.figshare.com/articles/journal_contribution/Evaluation_of_a_Conceptual_Model_for_Gas-Particle_Partitioning_of_Polycyclic_Aromatic_Hydrocarbons_Using_Polyparameter_Linear_Free_Energy_Relationships/4195638
A model
for gas-particle partitioning of polycyclic aromatic hydrocarbons
(PAHs) was evaluated using polyparameter linear free energy relationships
(ppLFERs) following a multiphase aerosol scenario. The model differentiates
between various organic (i.e., liquid water-soluble (WS)/organic soluble
(OS) organic matter (OM), and solid/semisolid organic polymers) and
inorganic phases of the particulate matter (PM). Dimethyl sulfoxide
and polyurethane were assigned as surrogates to simulate absorption
into the above-mentioned organic phases, respectively, whereas soot,
ammonium sulfate, and ammonium chloride simulated adsorption processes
onto PM. The model was tested for gas and PM samples collected from
urban and nonurban sites in Europe and the Mediterranean, and the
output was compared with those calculated using single-parameter linear
free energy relationship (spLFER) models, namely Junge-Pankow, Finizio,
and Dachs-Eisenreich. The ppLFER model on average predicted 96 ±
3% of the observed partitioning constants for semivolatile PAHs, fluoranthene,
and pyrene, within 1 order of magnitude accuracy with root-mean-square
errors (RMSE) of 0.35–0.59 across the sites. This was a substantial
improvement compared to Finizio and Dachs-Eisenreich models (37 ±
17 and 46 ± 18% and RMSE of 1.03–1.40 and 0.94–1.36,
respectively). The Junge-Pankow model performed better among spLFERs
but at the same time showed an overall tendency for overestimating
the partitioning constants. The ppLFER model demonstrated the best
overall performance without indicating a substantial intersite variability.
The ppLFER analysis with the parametrization applied in this study
suggests that the absorption into WSOSOM could dominate the overall
partitioning process, while adsorption onto salts could be neglected.
2016-10-13 00:00:00
WS
PAH
Polycyclic Aromatic Hydrocarbons
OM
OS
partitioning constants
PM
Polyparameter Linear Free Energy Relationships
WSOSOM
RMSE
multiphase aerosol scenario
ppLFER model