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Title: Evaluation of a conceptual model for gas-particle partitioning of polycyclic aromatic hydrocarbons using polyparameter linear free energy relationships
Authors: Shahpoury, Pourya
Lammel, Gerhard
Albinet, Alexandre
Sofuoglu, Aysun
Dumanoğlu, Yetkin
Sofuoğlu, Sait Cemil
Wagner, Zdenek
Zdimal, Vladimír
Keywords: Aromatic compounds
Aromatic hydrocarbons
Dimethyl sulfoxide
Free energy
Organic polymers
Urban growth
Issue Date: 15-Nov-2016
Publisher: American Chemical Society
Source: Shahpoury, P., Lammel, G., Albinet, A., Sofuoǧlu, A., Dumanoğlu, Y., Sofuoğlu, S. C., Wagner, Z., and Zdimal, V. (2016). Evaluation of a conceptual model for gas-particle partitioning of polycyclic aromatic hydrocarbons using polyparameter linear free energy relationships. Environmental Science and Technology, 50(22), 12312-12319. doi:10.1021/acs.est.6b02158
Abstract: 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. (Figure Presented).
ISSN: 0013-936X
Appears in Collections:Chemical Engineering / Kimya Mühendisliği
Environmental Engineering / Çevre Mühendisliği
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Sürdürülebilir Yeşil Kampüs Koleksiyonu / Sustainable Green Campus Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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