Supplementary material for

Distributions of PAHs, NPAHs, OPAHs, BrPAHs, and ClPAHs in air, bulk

deposition, soil, and water in the Shandong Peninsula, China: urban-rural
gradient, interface exchange, and long-range transport

Anan Qia, Pengcheng Wanga, Jianhua Lvc, Tong Zhaoa, Qi Huanga, Yiming Wanga, Xiongfei
Zhanga, Miao Wangc, Yang Xiaoc, Lingxiao Yanga,d*, Yaqin Jic*, Wenxing Wanga

a
Environment Research Institute, Shandong University, Qingdao 266237, China
b
College of Environmental Science and Engineering, Nankai University, Tianjin, 300350, China
c
Qingdao Research Academy of Environmental Sciences, Qingdao 266003, China
d
Jiangsu Collaborative Innovation Center for Climate Change, Nanjing, Jiangsu, 210023, China

*Corresponding author. Email: yanglingxiao@sdu.edu.cn; jiyaqin@nankai.edu.cn

Telephone: 86-532-58631991

Fax: 86-532-58631991

S1
Content Page
Table A1 Specific information of sampling sites S3

S3
Table A2 Information on meteorological parameters for 2019-2020
S4
Table A3 Abbreviations, QCs and the effective sampling volume (V
eff) of PAHs and their derivatives in this study

S5
Table A4 TaPL3 (Version 3.00) model input parameters

S2
 Table A1 Specific information of sampling sites.

ID City Longitude Latitude Functional area Location name Population

P1 JM 120.7340°E 36.4710°N Rural Zang village 2330

P2 JM 120.7280°E 36.4710°N Field Zang village -

P3 JM 120.6950°E 36.3600°N Rural Yangjialing village 481

P4 JM 120.7020°E 36.3610°N Rural Qigou village 960

P5 JM 120.7010°E 36.3570°N Field Qigou village -

P6 JM 120.5670°E 36.3910°N Rural Shangkuang village 796

P7 JM 120.5740°E 36.3900°N Field Shangkuang village -

P8 JM 120.4540°E 36.4990°N Rural East Sanquan village 869

P9 JM 120.4580°E 36.5000°N Field East Sanquan village -

P10 JM 120.4440°E 36.3880°N Urban Jimo 1.30 million

P11 CY 120.4010°E 36.3070°N Urban Chengyang 1.10 million

P12 LC 120.4150°E 36.1640°N Urban Li Cang 0.72 million

P13 SN 120.3180°E 36.0810°N Urban Shinan 0.59 million

P14 HD 120.2230°E 36.0510°N Urban Huangdao 1.85 million

P15 LS 120.5900°E 36.2100°N Background Laoshan Mountain 0.59 million

Notes: The statistical yearbook of Qingdao in 2019.

Table A2 Information on meteorological parameters for 2019-2020

Season Temperature(℃） Relative humidity (%) Precipitation(m) Pressure(hPa) Wind speed(m/s) wind direction

Winter-spring 8.62 67.07 0.080 1013.92 4.12 NNW

Summer-autumn 21.90 77.53 0.230 1004.80 3.41 S

Notes: Climate and meteorological data from each sampling point are obtained by ECMWF's data re-analysis

platform, ERA5 data introduction: https://climate.copernicus.eu/climate-reanalysis.

S3
 Table A3 Abbreviations, QCs and the effective sampling volume (V ) of PAHs and their
eff

derivatives in this study

Serial ring LOD Characteristic Winter-spring Summer-autumn

Compounds m/z CAS Abbreviations
number number (ng/mL) fragment ions Veff（m3） Veff（m3）

1 Biphenyl 154.21 92-52-4 BIP 2 0.30 154/153 20.23 27.25

2 Acenaphthylene 152.19 208-96-8 ACY 3 0.30 152/151 35.80 46.28
3 Acenaphthene 154.21 83-32-9 ACE 3 1.00 154/153 24.92 33.23
4 Fluorene 166.22 86-73-7 FLU 3 0.30 166/165 60.42 71.23
5 Phenanthrene 178.23 85-01-8 PHE 3 0.20 178/176 183.51 158.73
6 Anthracene 178.23 120-12-7 ANT 3 1.00 178/176 148.47 135.99
7 Fluoranthene 202.25 206-44-0 FLT 4 1.00 202/200 552.21 437.29
8 Pyrene 202.25 129-00-0 PYR 4 1.00 202/200 474.29 367.64
9 Benzo(a)anthracene 228.29 56-55-3 BaA 4 2.00 228/229 582.99 471.96
10 Chrysene 228.29 218-01-9 CHR 4 2.00 228/226 606.29 496.64
11 Benzo(b)fluoranthene 252.31 205-99-2 BbF 5 5.00 252/253 606.13 502.62
12 Benzo(k)fluoranthene 252.31 207-08-9 BkF 5 5.00 252/253 609.05 506.12
13 Benzo(e)pyrene 252.31 192-97-2 BeP 5 2.50 252/250 611.44 509.06
14 Benzo(a)pyrene 252.31 50-32-8 BaP 5 5.00 252/250 609.80 507.02
15 Indeno(1,2,3-cd) pyrene 276.33 193-39-5 IcdP 6 8.00 276/277 593.58 494.37
16 Dibenzo(a,h)anthracene 278.35 53-70-3 DahA 5 10.00 278/279 585.01 484.56
17 Benzo(g,h,i)perylene 276.33 191-24-2 DghiP 6 8.00 276/277 591.51 491.80
18 Coronene 300.35 191-07-1 COR 7 20.00 300/149 578.25 482.07
1 1-nitronaphthalene 173.17 86-57-7 1N-NAP 2 2.00 173/174 55.38 65.63
2 2-nitronaphthalene 173.17 581-89-5 2N-NAP 2 2.00 173/174 228.79 184.78
3 2-nitrobiphenyl 199.21 86-00-0 2N-BIP 2 1.00 199/200 258.22 203.96
4 3-nitrobiphenyl 199.21 2113-58-8 3N-BIP 2 2.00 199/200 363.82 279.75
5 5-Nitroacenaphthene 199.21 602-87-9 5N-ACE 3 5.00 199/200 441.98 340.98
6 2-nitrofluorene 211.22 607-57-8 2N-FLT 3 5.00 211/212 336.30 259.20
7 9-nitroanthracene 223.23 602-60-8 9N-ANT 3 2.00 223/224 473.03 370.12
8 9-nitrophenanthrene 223.23 954-46-1 9N-PHE 3 5.00 223/224 473.02 370.11
9 3-nitrophenanthrene 223.23 17024-19-0 3N-PHE 3 5.00 223/224 473.03 370.11
10 2-nitroanthracene 223.23 3586-69-4 2N-ANT 3 50.00 223/224 473.02 370.11
11 2-nitrofluoranthene 247.25 13177-29-2 2N-FLU 4 5.00 247/248 494.91 389.95
12 3-nitrofluoranthene 247.25 892-21-7 3N-FLU 4 5.00 247/248 518.17 410.65
13 1-nitropyrene 247.25 5522-43-0 1N-PYR 4 10.00 247/248 518.17 410.65
14 2-nitropyrene 247.25 789-07-1 2N-PYR 4 50.00 247/248 500.88 402.02
15 7-nitrobenzanthracene 273.29 20268-51-3 7N-BaA 4 10.00 273/274 584.21 474.80
16 6-nitrochrysene 273.29 7496-02-8 6N-CHR 4 10.00 273/274 573.84 472.42
17 6-nitrobenz(a)pyrene 297.31 63041-90-7 6N-BaP 5 10.00 297/298 539.60 443.95
1 naphthalene-1-aldehyde 156.18 66-77-3 NAP-1-ALD 2 5.00 156/157 539.60 443.95
2 9-fluorenone 180.20 486-25-9 9FO 3 0.05 180/181 573.57 472.12
3 anthraquinone 208.21 84-65-1 9,10-ATQ 3 1.00 208/209 560.27 463.90
4 1,4-anthraquinone 208.21 635-12-1 1,4-ATQ 3 100.00 208/209 569.25 472.62
5 phenanthrene-9-aldehyde 206.24 4707-71-5 PHE-9-ALD 3 1.00 206/207 542.42 451.33
6 benzanthrone 230.26 82-05-3 BZO 4 1.00 230/231 569.25 472.62
7 benzaanthracene-7,12- 258.27 2498-66-0 BaAQ 4 0.60 258/259 582.35 483.45

S4
 Table A4 Environmental parameters
Parameters Unit Values References
Dimensions
1 Environment Temperature ℃
[1]
2 Surface area of air m2 1.13E+10
[1]
3 Surface area of water m2 4.78E+09
[1]
4 Surface area of soil m2 6.52E+09
[1]
5 Surface area of sediment m2 4.78E+09
[2]
6 Area fraction of Vegetation m2 0.73
[3]
7 Thickness of air m 1000
[2]
8 Depth of water m 2.5
[2]
9 Depth of soil m 0.20
[2]
10 Thickness of sediment m 0.10
[2]
11 Volume fractions of aerosols in air % 2.00E-11
[2]
12 Volume fractions of suspended particulates in water % 5.00E-06
[2]
13 Volume fractions of fish in water % 1.00E-06
[2]
14 Volume fractions of air in soil % 0.2
[2]
15 Volume fractions of water in soil % 0.3
[2]
16 Volume fractions of solids in soil % 0.5
[2]
17 Volume fractions of water in sediments % 0.7
[2]
18 Volume fractions of solids in sediments % 0.3
[1]
19 Wind velocity km/h 14.8
[1]
20 Water velocity km/h 4.81
Densities (Densities for sub-compartments)
1 Densities of air kg/m3 1.185 Model default
3
2 Densities of aerosols in air kg/m 2.00E+03 Model default
3
3 Densities of water kg/m 1.00E+03 Model default
3
4 Densities of suspended particulates in water kg/m 1.50E+03 Model default
3
5 Densities of fish in water kg/m 1.00E+03 Model default
3
6 Densities of air in soil kg/m 1.185 Model default
3
7 Densities of water in soil kg/m 1.00E+03 Model default
3
8 Densities of solid in soil kg/m 2.40E+03 Model default
3
9 Densities of water in sediment kg/m 1.00E+03 Model default
3
10 Densities of solids in sediment kg/m 2.40E+03 Model default
3
11 Densities of Vegetation kg/m 9.00E+02 Model default
1 Organic Carbon and Lipid
2 Contents of organic carbon in suspended particulates g/g 0.04 Model default
3 Contents of organic carbon in soil solids g/g 0.2 Model default
4 Contents of organic carbon in sediment solids g/g 0.02 Model default

S5
5 Contents of lipid in fish lipid g/g 0.05 Model default
6 Contents of lipid in vegetation lipid g/g 0.01 Model default
3
7 Biomass in Vegetation kg/m 1 Model default
2
8 Leaf Area Index in Vegetation m/m 3 Model default
Transport Velocities
1 Air side air-water MTC m/h 5 Model default
2 Water side air-water MTC m/h 5.00E-02 Model default
3 Rain rate m/h 1.00E-04 Model default
4 Aerosol dry deposition m/h 10 Model default
5 Soil-air phase diffusion MTC m/h 2.00E-02 Model default
6 Soil-water phase diffusion MTC m/h 1.00E-05 Model default
7 Sol-air boundary layer MTC m/h 5 Model default
8 Sediment-water diffusion MTC m/h 1.00E-03 Model default
9 Sediment deposition m/h 5.00E-06 Model default
10 Sediment resuspension m/h 2.00E-07 Model default
11 Sol-water runoff rate m/h 5.00E-05 Beyer, et al. 4
12 Sol-solids runoff rate m/h 1E-08 Beyer, et al. 4
13 Leaf-air boundary layer MTC m/h 9 Beyer, et al. 4
14 Scavenging Ratio(unitless) / 2.00E+05 Beyer, et al. 4
15 Fraction of rain intercepted by vegetation % 0.10 Beyer, et al. 4

Reference
[1] Qingdao City Statistical Yearbook 2021. China Statistics Press: 2021; 79-82.
[2] Parnis, J. M., Mackay, D., Multimedia environmental models: the fugacity
approach. CRC press: 2020.
[3] Cao, H., Tao, S., Xu, F., Coveney, R. M., Cao, J., Li, B., Liu, W., Wang, X., Hu, J.,
Shen, W., Qin, B., Sun, R., 2004. Multimedia Fate Model for Hexachlorocyclohexane
in Tianjin, China. Environmental Science & Technology 38, 2126-2132.
[4] Beyer, A., Mackay, D., Matthies, M., Wania, F., Webster, E., 2000. Assessing long-
range transport potential of persistent organic pollutants. Environmental Science &
Technology 34, 699-703.

S6