Evaluation of a Conceptual Model for Gas-Particle Partitioning
of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear
Free Energy Relationships

J 2016

Evaluation of a Conceptual Model for Gas-Particle Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear Free Energy Relationships

SHAHPOURY, Pourya, Gerhard LAMMEL, Alexandre ALBINET, Aysun SOFUOGLU, Yetkin DUMANOGLU et. al.

Basic information

Original name

Evaluation of a Conceptual Model for Gas-Particle Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear Free Energy Relationships

Authors

SHAHPOURY, Pourya (276 Germany), Gerhard LAMMEL (276 Germany, guarantor, belonging to the institution), Alexandre ALBINET (250 France), Aysun SOFUOGLU (792 Turkey), Yetkin DUMANOGLU (792 Turkey), Sait C. SOFUOGLU (792 Turkey), Zdenek WAGNER (203 Czech Republic) and Vladimír ŽDÍMAL (203 Czech Republic)

Edition

ENVIRONMENTAL SCIENCE & TECHNOLOGY, WASHINGTON, AMER CHEMICAL SOC, 2016, 0013-936X

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

30304 Public and environmental health

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 6.198

RIV identification code

RIV/00216224:14310/16:00088652

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1021/acs.est.6b02158

UT WoS

000388155000029

Keywords in English

SEMIVOLATILE ORGANIC-CHEMICALS; WATER-SOLUBLE ORGANICS; DIVERSE SET; POLYCHLORINATED-BIPHENYLS; ATMOSPHERIC AEROSOL; SORPTION PROPERTIES; SEASONAL-VARIATION; PHASE-SEPARATION; URBAN; AIR

Abstract

V originále

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.

Links

GAP503/11/1230, research and development project

Name: Perzistentní organické polutanty v atmosférických aerosolech: Procesy, které ovlivňují dálkový transport v Evropě.

Investor: Czech Science Foundation

LM2015051, research and development project

Name: Centrum pro výzkum toxických látek v prostředí (Acronym: RECETOX RI)

Investor: Ministry of Education, Youth and Sports of the CR

LO1214, research and development project

Name: Centrum pro výzkum toxických látek v prostředí (Acronym: RECETOX)

Investor: Ministry of Education, Youth and Sports of the CR

Citovat

SHAHPOURY, Pourya, Gerhard LAMMEL, Alexandre ALBINET, Aysun SOFUOGLU, Yetkin DUMANOGLU, Sait C. SOFUOGLU, Zdenek WAGNER and Vladimír ŽDÍMAL. Evaluation of a Conceptual Model for Gas-Particle Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear Free Energy Relationships. ENVIRONMENTAL SCIENCE & TECHNOLOGY. WASHINGTON: AMER CHEMICAL SOC, 2016, vol. 50, No 22, p. 12312-12319. ISSN 0013-936X. Available from: https://dx.doi.org/10.1021/acs.est.6b02158.

@article{1371885,
   author = {Shahpoury, Pourya and Lammel, Gerhard and Albinet, Alexandre and Sofuoglu, Aysun and Dumanoglu, Yetkin and Sofuoglu, Sait C. and Wagner, Zdenek and Ždímal, Vladimír},
   article_location = {WASHINGTON},
   article_number = {22},
   doi = {http://dx.doi.org/10.1021/acs.est.6b02158},
   keywords = {SEMIVOLATILE ORGANIC-CHEMICALS; WATER-SOLUBLE ORGANICS; DIVERSE SET; POLYCHLORINATED-BIPHENYLS; ATMOSPHERIC AEROSOL; SORPTION PROPERTIES; SEASONAL-VARIATION; PHASE-SEPARATION; URBAN; AIR},
   language = {eng},
   issn = {0013-936X},
   journal = {ENVIRONMENTAL SCIENCE & TECHNOLOGY},
   title = {Evaluation of a Conceptual Model for Gas-Particle Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear Free Energy Relationships},
   url = {http://pubs.acs.org/doi/abs/10.1021/acs.est.6b02158},
   volume = {50},
   year = {2016}
}

TY  - JOUR
ID  - 1371885
AU  - Shahpoury, Pourya - Lammel, Gerhard - Albinet, Alexandre - Sofuoglu, Aysun - Dumanoglu, Yetkin - Sofuoglu, Sait C. - Wagner, Zdenek - Ždímal, Vladimír
PY  - 2016
TI  - Evaluation of a Conceptual Model for Gas-Particle Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear Free Energy Relationships
JF  - ENVIRONMENTAL SCIENCE & TECHNOLOGY
VL  - 50
IS  - 22
SP  - 12312-12319
EP  - 12312-12319
PB  - AMER CHEMICAL SOC
SN  - 0013936X
KW  - SEMIVOLATILE ORGANIC-CHEMICALS
KW  - WATER-SOLUBLE ORGANICS
KW  - DIVERSE SET
KW  - POLYCHLORINATED-BIPHENYLS
KW  - ATMOSPHERIC AEROSOL
KW  - SORPTION PROPERTIES
KW  - SEASONAL-VARIATION
KW  - PHASE-SEPARATION
KW  - URBAN
KW  - AIR
UR  - http://pubs.acs.org/doi/abs/10.1021/acs.est.6b02158
L2  - http://pubs.acs.org/doi/abs/10.1021/acs.est.6b02158
N2  - 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.
ER  -

SHAHPOURY, Pourya, Gerhard LAMMEL, Alexandre ALBINET, Aysun SOFUOGLU, Yetkin DUMANOGLU, Sait C. SOFUOGLU, Zdenek WAGNER and Vladimír ŽDÍMAL. Evaluation of a Conceptual Model for Gas-Particle Partitioning of Polycyclic Aromatic Hydrocarbons Using Polyparameter Linear Free Energy Relationships. \textit{ENVIRONMENTAL SCIENCE \&{}amp; TECHNOLOGY}. WASHINGTON: AMER CHEMICAL SOC, 2016, vol.~50, No~22, p.~12312-12319. ISSN~0013-936X. Available from: https://dx.doi.org/10.1021/acs.est.6b02158.

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