Table S1: The examined pollutants molecular composition, CAS number, average molecular weight and the ions specified for quantitation in the
data processing methods defined and the calibration curves R2.
Pollutant group 1
Molecular
formula
biphenyl
hexachlorobutadiene
pentachlorobenzene
ethoprophos
trifluralin
α HCH
β HCH
lindane (γ HCH)
HCB
diazinon
chlorothalonil
pirimiphos methyl
dibutyl-phthalate
metolachlor
chlorthal dimethyl
pendimethalin
endosulfan I
endosulfan II
mitotane (2,4’-DDD)
Pollutant group 2
C12H10
C4Cl6
C6HCl5
C8H19O2PS2
C13H16F3N3O4
4-bromoaniline
2,4-dibromoaniline
2.4.6-tribromoaniline
tributyl phosphate
octylphenol
chlorpyrifos methyl
alachlor
CAS number
Molecular
weight
Quantification ions
92-52-4
87-68-3
608-93-5
13194-48-4
1582-09-8
319-84-6
319-85-7
58-89-9
118-74-1
333-41-5
1897-45-6
29232-93-7
84-74-2
51218-45-2
1861-32-1
40487-42-1
959-98-8
154.0783
257.8131
247.8521
242.0564
335.1093
287.8601
C14H10Cl4
Molecular
formula
283.8102, 285.8072, 287.8043
152.0950, 179.1184, 304.1011
263.8816, 265.8786, 267.8757
276.0572, 290.0728, 305.0963
149.0239, 223.0970
162.1283, 238.0999
298.8836, 300.8807, 302.8777, 331.8991
252.0984, 253.1018
158.9768, 159.9847, 194.9535,
196.9506, 236.8413
53-19-0
317.9537 165.0704, 235.0081, 237.0052
CAS number Molecular
Quantification ions
weight
0.993
0.985
0.985
0.972
0.998
0.995
0.982
0.995
0.990
0.995
0.994
0.983
0.994
0.994
0.974
0.996
0.993
0.993
0.993
0.990
SPME calibration
curve R2
C6H6BrN
C6H5Br2N
C6H4Br3N
C12H27O4P
C14H22O
C7H7Cl3NO3PS
C14H20ClNO2
106-40-1
615-57-6
147-82-0
126-73-8
949-13-3
5598-13-0
15972-60-8
170.9684
248.8789
326.7894
266.1647
206.1671
320.8950
269.1183
0.978
0.997
0.995
0.982
0.982
0.993
0.985
C6H6Cl6
C6Cl6
C12H21N2O3PS
C8Cl4N2
C11H20N3O3PS
C16H22O4
C15H22ClNO2
C10H6Cl4O4
C13H19N3O4
C9H6Cl6O3S
154.0783, 155.0816
226.8384, 224.8413, 222.8442, 259.8102
247.8521, 249.8491, 251.8492
138.9983, 157.9625
264.0232, 306.0702
108.9612, 110.9582, 111.0002,
SPME calibration
curve R2
180.9379, 182.9349
281.8131
304.1011
263.8816
305.0963
278.1518
283.1339
329.9020
281.1376
403.8169
170.9684, 172.9663
248.8789, 250.8768, 252.8748
326.7894, 328.7873, 330.7853, 332.7833
98.9847, 155.0473, 211.1099
107.0497, 206.1671
124.9826, 285.9261, 287.9231
146.0970, 160.1126, 188.1075
chlorpyrifos
chlorfenvinfos transpicoxystrobin
tris-(1,3-diClIp)
phosphate (TDCIPP)
diflufenican
triphenyl phosphate
naphthalene
anthacene
phenanthrene
C9H11Cl3NO3PS
C12H14Cl3O4P
C18H16F3NO4
C9H15Cl6O4P
C19H11F5N2O2
C18H15O4P
C10H8
C14H10
2921-88-2
18708-86-6
117428-22-5
78-43-3
83164-33-4
115-86-6
91-20-3
120-12-7
85-01-8
348.9263
357.9695
367.1031
427.8839
394.0741
326.0708
128.0626
178.0783
196.9202, 198.9173, 257.8948, 313.9574
266.9381, 268.9351, 323.0007
315.9544
145.0653, 173.0603, 335.0769
75.0002, 98.9847, 190.9432,
266.0429, 394.0741
192.9402, 208.9537
326.0708, 327.0742, 233.0368
128.0626, 129.0660
178.0783, 179.0816
0.993
0.993
0.995
0.986
0.978
0.999
0.992
0.995
Table S2: Percentages of DOC-bound test compounds at 5 different CDOC values and in the Baltic Sea sample.
DOC-sorbed concentrations at different DOC concentrations
naphtalene
phenanthrene
anthracene
trifluralin
pentachlorobenzene
mitotane
pendimethalin
chlorothal dimethyl
pirimiphos methyl
octylphenol
hexachlorobenzene
dibutyl phthalate
diazinon
TCDIPP
metolachlor
ethoprophos
triphenyl phosphate
biphenyl
picoxystrobin
2,4-dibromoaniline
hexachlorobutadiene
4-bromoaniline
alachlor
chlorpyrifos
diflufenican
chlorothalonil
trans-chlorfenvinfos
chlorpyrifos methyl
2,4,6-tribromoaniline
tributyl phosphate
Baltic Sea sample
5 mg L-1
10 mg L-1
50 mg L-1
100 mg L-1
200 mg L-1
5.1 mg L-1
7.7
7.5
14.8
33.0
30.3
37.5
39.8
22.4
45.3
37.6
47.7
36.8
15.0
13.4
11.2
28.4
22.4
4.2
18.1
4.8
6.4
6.6
4.8
19.4
23.6
18.6
21.4
13.2
5.9
43.5
11.3
12.7
30.7
44.7
40.6
47.0
48.7
28.4
61.8
64.6
65.6
66.6
67.0
25.8
33.9
36.8
47.7
7.0
44.7
8.3
8.4
8.8
9.3
50.8
54.6
45.4
39.2
27.2
11.5
72.7
31.7
29.7
51.1
39.8
42.6
55.2
58.5
30.2
76.7
92.2
78.1
73.4
67.5
41.5
38.1
42.8
74.5
9.5
90.6
18.7
34.3
17.9
18.2
68.9
82.1
54.6
80.0
52.3
21.6
80.5
56.0
41.8
78.9
54.7
45.9
59.6
60.2
30.5
82.4
94.3
80.7
79.7
74.5
61.0
41.7
48.7
80.3
15.8
92.1
29.8
36.4
24.6
26.3
80.4
88.8
63.7
87.5
93.9
36.7
89.7
91.6
60.6
93.3
51.4
46.3
59.5
62.7
38.2
89.4
95.8
93.5
84.7
78.5
65.8
49.7
53.2
87.0
19.5
94.2
47.5
46.0
27.3
29.1
84.4
91.7
67.7
89.5
94.0
63.6
92.5
N.S.
N.S.
N.S.
N.S.
9.0
7.8
10.0
10.9
13.5
18.1
3.0
20.8
15.2
12.6
12.0
N.D.
24.9
5.6
18.2
6.8
10.9
26.8
20.7
48.9
45.4
32.7
37.6
17.2
10.7
71.4
No big changes in percentages sorbed (within ± 3 %) to DOC compared to 5 mg L-1
Large decrease in percentages sorbed to DOC compared to 5 mg L-1
Large increase in percentages sorbed to DOC compared to 5 mg L-1
SUPPLEMENTAL DATA
Figure S1: The autosampler sequence schedule with the PrepAhead function. The 10 subsequent runs are represented by horizontal bars labeled by
numbers with different sections. For each run the equilibration times were set to 30 min (first section of the bar), the extraction times for FS-PDMS
fibers were 2 min (second section). Than the bars are split up into two subsections, the upper section represents the fiber desorption times (1.5
min) while the lower section depicts the GC run and GC oven cooldown times (9.8 and 2 minutes respectively). With the PrepAhead function
engaged it is possible to overlap different processes to minimize the full analysis cycle times to the GC run times
Figure S2: Calibration curves for biphenyl (a), diazinon (b), 2,4-dibromoaniline (c) and triphenyl phosphate (d). Exact aqueous concentration on the
x-axis (ng mL-1) and the peak area on the y-axis.
Figure S3: Comparison of total ion chromatograms (TIC) of the GC-MS analysis of SPME samples with (bashed line) and without (solid line) added
DOC. Differences of peak areas correspond to a signal decrease of the spiked compounds due to the addition of DOC
Figure S4: Extracted ion chromatograms from samples without (dashed line) and with (black line) added fulvic acid
Figure S5: Log KDOC versus log KOW data for compounds that have been found in the literature (a) including pyrene and accordingly, the experimentally
determined (b) solely for fulvic acids.
Figure S6: Percentages of the amounts of test compounds sorbed to DOC at CDOC of 5 – 200 mg L-1. The bars from left to right correspond to CDOC of 5, 10, 50, 100
and 200 mg L-1.
Figure S7: The measured log KDOC values for different DOC concentrations. The bars from left to right correspond to CDOC of 5, 10, 50, 100 and 200 mg L-1.
Figure S8: Differences of the measured log KDOC values relative to the log KDOC average values over the 10 – 100 mg L-1 CDOC range. The bars from left to right
correspond to CDOC of 5, 10, 50, 100 and 200 mg L-1.
Figure S9: Percentages sorbed to DOC at CDOC range of 5 – 200 mg L-1 for test compounds where the sorbed amounts to DOC did not reach 10% at more than 3
DOC concentrations. The bars from left to right correspond to CDOC of 5, 10, 50, 100 and 200 mg L-1. Endo-I and endo-II stand for endosulfan-I and –II.
Figure S10: The measured log KDOC values at CDOC range of 5 – 200 mg L-1 for test compounds where the sorbed amounts to DOC did not reach 10% at more than
3 DOC concentrations. The bars from left to right correspond to CDOC of 5, 10, 50, 100 and 200 mg L-1. Endo-I and endo-II stand for endosulfan-I and –II.