electtronic supplementary material

soils, sec 3 • remediation and management of contaminated or degraded lands • research article

The use of comprehensive two-dimensional gas chromatography and structure-activity modeling for screening and preliminary risk assessment of organic contaminants in soil, sediment, and surfacewater

Patricia Moreira Bastos • Peter Haglund

Received: 10 October 2011 / Accepted: 23 April 2012

© Springer-Verlag 2012

Responsible editor: Jean-Paul Schwitzguébel

P. Moreira Bastos () • P. Haglund

Department of Chemistry, UmeåUniversity, 90 187 Umeå, Sweden

e-mail:

() Corresponding author:

Patricia Moreira Bastos

Phone: +46-90-786 6669

Fax: +46-90-786 7655

e-mail:

Figure S1.

Table S2 Type and depth of each sampling point

SampleIDDepth (m)Type

S1,2,3,4,5,6,7,8,9,10surfacesediment

W1,3,4,6,7,8surfacewater

C 0717 A 0.0 - 0.3 soil

D1.0 - 1.5soil

F 2.0 - 2.2soil

C 0721A 0.0 - 0.2soil

D 1.0 - 1.5soil

E 1.5 - 2.0soil

C 0907 A0.0 - 0.2soil

C 0.5 -1.0soil

F 2.0 - 2.5soil

C 0732 A 0.0 - 0.2soil

D 1.0 - 1.5soil

F 2.0 - 3.0soil

G3.0 - 4.0soil

C 0736D 1.0 - 2.0 soil

E 2.0 - 3.0soil

C 0741 A0.0 - 0.3 soil

C 0742 A 0.0 - 0.2 soil

C 0.5 - 1.0 soil

E 1.5 - 2.0 soil

G 3.0 - 4.0 soil

C 0745 A 0.0 - 0.2 soil

B 0.2 - 0.5 soil

F 2.0 - 3.0 soil

C 0809 A 0.0 - 0.2 soil

F 2.0 - 2.5 soil

G 2.5 - 3.0soil

V 0758 A 0.0 - 0.2 soil

C 0.5 - 1.0soil

E1.5 - 2.0soil

V 0763 A0.0 - 0.2soil

C 0.5 - 1.0soil

E 1.5 - 2.0soil

V 0809 C 0.5 - 1.0soil

G 2.5 - 3.0soil

Table S3 Risk ratios derived fromECOSAR calculations for compounds found at high concentrations in point sources within the area. Ratios 1 are marked in bold as they indicate a potential eco-toxicological risk and may require further investigation

Name / Log Kowa / CAS / [highest]b / fishc / Daphniac / green algaec / Earthworm
Anthropogenic compounds
Heneicosane / 11 / 629-94-7 / 210 / 3.5E+06 / 2.0E+06 / 9.8E+04 / 3.2E+00
4-heptanone, 2,6-dimethyl- / 2.6 / 108-83-8 / 110 / 1.2E+00 / 1.9E+00 / 3.2E+00 / 4.8E-01
1,1'-bicyclohexyl / 5.9 / 92-51-3 / 72 / 2.6E+02 / 2.8E+02 / 1.1E+02 / 6.3E-01
Dodecane / 6.2 / 112-40-3 / 70 / 4.9E+02 / 5.1E+02 / 1.7E+02 / 6.5E-01
Phenanthrene, 2,4,5,7-tetramethyl- / 6.5 / 7396-38-5 / 64 / 5.7E+02 / 5.7E+02 / 1.6E+02 / 4.7E-01
Undecane / 5.7 / 1120-21-4 / 63 / 1.9E+02 / 2.1E+02 / 8.7E+01 / 5.6E-01
Nonane / 4.8 / 111-84-2 / 49 / 2.6E+01 / 3.2E+01 / 2.0E+01 / 4.3E-01
Benzaldehyde / 1.7 / 100-52-7 / 46 / 5.2E-03 / 2.9E-03 / 2.0E-03 / n.r.
Diethyl phthalate / 2.7 / 84-66-2 / 43 / 2.8E-02 / 8.2E-01 / 2.1E+00 / 2.4E-02
Tridecane / 6.7 / 629-50-5 / 35 / 5.4E+02 / 5.4E+02 / 1.5E+02 / 3.4E-01
2-isopropyl-10-methylphenanthrene / 6.4 / 66552-97-4 / 34 / 2.1E+02 / 2.1E+02 / 6.8E+01 / 2.3E-01
Ethanol, 2-(2-butoxyethoxy)-, acetate / 1.3 / 124-17-4 / 28 / 7.0E-04 / 1.3E-01 / 2.8E-01 / 6.3E-03
Benzyl alcohol / 1.1 / 100-51-6 / 23 / 4.8E-02 / 9.4E-02 / 3.2E-01 / n.v.
Fluoranthene / 4.9 / 206-44-0 / 22 / 1.2E+01 / 1.4E+01 / 8.3E+00 / 1.3E-01
Decane / 5.3 / 124-18-5 / 21 / 3.0E+01 / 3.5E+01 / 1.8E+01 / 1.8E-01
Cyclohexanol / 1.6 / 108-93-0 / 21 / 1.1E-01 / 2.0E-01 / 5.0E-01 / 1.1E-01
1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester / 4.7 / 4376-20-9 / 20 / 8.1E-04 / 1.3E-03 / 4.2E-03 / n.r.
Tetradecane / 7.2 / 629-59-4 / 20 / 8.0E+02 / 6.4E+02 / 1.5E+02 / 2.0E-01
1,3,5-cycloheptatriene / 3.0 / 544-25-2 / 19 / 2.1E-03 / 3.3E-03 / 4.4E-03 / n.r.
Undecane, 2,6-dimethyl- / 6.6 / 17301-23-4 / 16 / 2.0E+02 / 1.9E+02 / 5.5E+01 / 1.5E-01
Dibutyl phthalate / 4.6 / 84-74-2 / 16 / 1.1E+00 / 2.2E+00 / 6.9E+00 / 3.1E-02
Benzenemethanol, à,à,4-trimethyl- / 2.5 / 1197-01-9 / 16 / 4.5E-01 / 2.5E+00 / n.v. / n.v.
Octane, 3-methyl-6-methylene- / 5.1 / 74630-07-2 / 15 / 6.7E-02 / 8.0E-02 / 4.4E-02 / n.r.
Octadecane, 2-methyl- / 9.6 / 1560-88-9 / 13 / 2.7E+02 / 1.8E+02 / 1.4E+01 / n.r.
Bibenzyl / 4.7 / 103-29-7 / 11 / 4.6E+00 / 5.7E+00 / 3.7E+00 / 6.7E-02
p,p'-DDD / 6.8 / 4329-12-8 / 11 / 1.7E+01 / 1.9E+01 / 7.4E+00 / 4.8E-02
Cyclohexanone / 1.1 / 108-94-1 / 10 / 1.5E-02 / 3.0E-02 / 9.3E-02 / 5.0E-02
Decane, 3-methyl- / 5.7 / 13151-34-3 / 10 / 2.7E+01 / 2.9E+01 / 1.3E+01 / 8.8E-02
2-heptanone, 4,6-dimethyl- / 2.6 / 19549-80-5 / 8.2 / 9.1E-02 / 1.5E-01 / 2.5E-01 / 3.8E-02
Undecane, 3-methyl- / 6.2 / 1002-43-3 / 8.2 / 4.9E+01 / 5.1E+01 / 1.8E+01 / 7.4E-02
Cyclopentanone, 2-methyl- / 1.1 / 1120-72-5 / 8.0 / 9.2E-03 / 1.9E-02 / 5.9E-02 / 3.8E-02
Phenol, 4-methyl- / 2.1 / 106-44-5 / 7.9 / 1.1E-04 / 1.5E-03 / 3.3E-04 / n.r.
Nonadecane, 2-methyl- / 10 / 1560-86-7 / 7.4 / 4.4E+04 / 2.7E+04 / 1.7E+03 / 1.0E-01
Decane, 2-methyl- / 5.7 / 6975-98-0 / 7.2 / 1.9E+01 / 2.1E+01 / 9.1E+00 / 6.3E-02
Pentadecane / 7.7 / 629-62-9 / 6.6 / 5.7E+02 / 4.9E+02 / 8.2E+01 / 7.0E-02
2-butoxyethyl acetate / 1.6 / 112-07-2 / 6.4 / 3.7E-04 / 4.7E-02 / 1.1E-01 / 2.2E-03
Octane, 2,3,7-trimethyl- / 5.5 / 62016-34-6 / 6.2 / 1.3E+01 / 1.4E+01 / 6.5E+00 / 5.3E-02
Heptane, 4-propyl- / 5.2 / 3178-29-8 / 5.5 / 6.6E+00 / 7.8E+00 / 4.1E+00 / 4.8E-02
1-propanol, 2,2'-oxybis- / -0.6 / 108-61-2 / 5.1 / 6.8E-04 / 1.7E-03 / 1.1E-02 / 1.2E-02
Decane, 5-methyl- / 5.7 / 13151-35-4 / 5.1 / 1.4E+01 / 1.5E+01 / 6.4E+00 / 4.5E-02
Octane, 4-ethyl- / 5.2 / 15869-86-0 / 5.0 / 5.9E+00 / 7.0E+00 / 3.7E+00 / 4.3E-02
Chrysene / 5.5 / 218-01-9 / 4.9 / 6.4E+00 / 7.2E+00 / 3.3E+00 / 2.8E-02
Phenanthrene / 4.4 / 85-01-8 / 4.8 / 1.0E+00 / 1.3E+00 / 1.0E+00 / 2.7E-02
2-isobutoxyethyl acetate / 1.6 / 39220-44-5 / 4.7 / 2.2E-04 / 3.1E-02 / 6.9E-02 / 1.6E-03
Cyclobutene, 2-propenylidene- / 3.2 / 52097-85-5 / 4.7 / 2.4E-01 / 3.7E-01 / 4.8E-01 / 3.9E-02
Ethanol, 2-butoxy- / 0.6 / 111-76-2 / 4.7 / 3.2E-03 / 7.0E-03 / 2.7E-02 / 1.6E-02
Mitotane / 5.9 / 53-19-0 / 4.6 / 8.7E+00 / 9.4E+00 / 3.7E+00 / 2.1E-02
Fluorene / 4.0 / 86-73-7 / 4.5 / 5.5E-01 / 7.6E-01 / 6.7E-01 / 2.5E-02
Dodecane, 2,6,10-trimethyl- / 7.5 / 3891-98-3 / 4.5 / 2.3E+02 / 2.3E+02 / 4.3E+01 / 4.5E-02
Anthracene / 4.4 / 120-12-7 / 4.3 / 8.8E-01 / 1.2E+00 / 8.9E-01 / 2.4E-02
Ethanol, 2-(2-butoxyethoxy)- / 0.6 / 112-34-5 / 4.3 / 1.7E-03 / 3.8E-03 / 1.7E-02 / 1.0E-02
Benzene, 1,4-bis(1-methylethyl)- / 4.9 / 100-18-5 / 4.2 / 2.7E+00 / 3.3E+00 / 2.0E+00 / 3.0E-02
Undecane, 4-methyl- / 6.2 / 2980-69-0 / 4.2 / 2.5E+01 / 2.6E+01 / 9.1E+00 / 3.8E-02
Cyclohexane, 2-butyl-1,1,3-trimethyl- / 6.4 / 54676-39-0 / 4.0 / 3.3E+01 / 3.3E+01 / 1.0E+01 / 3.5E-02
Hexanedioic acid, bis(2-ethylhexyl) ester / 8.1 / 103-23-1 / 3.9 / 3.1E+03 / 4.9E+01 / 2.5E+02 / 7.6E-02
Nonane, 2,6-dimethyl- / 5.6 / 17302-28-2 / 3.9 / 9.0E+00 / 1.0E+01 / 4.4E+00 / 3.3E-02
Pyrene / 4.9 / 129-00-0 / 3.8 / 2.1E+00 / 2.5E+00 / 1.5E+00 / 2.2E-02
Decane, 3,7-dimethyl- / 6.1 / 17312-54-8 / 3.8 / 2.0E+01 / 2.1E+01 / 7.4E+00 / 3.4E-02
Phenol, 3-propyl- / 3.0 / 621-27-2 / 3.6 / 2.7E-04 / 1.9E-03 / 4.7E-04 / n.r.
Dibenzofuran / 3.7 / 132-64-9 / 3.5 / 2.4E-01 / 3.4E-01 / 3.4E-01 / 1.8E-02
Naphtho[2,3-b]thiophene / 4.5 / 268-77-9 / 3.5 / 4.8E-01 / 6.4E-01 / 5.3E-01 / 1.8E-02
Phenanthrene, 2-methyl- / 4.9 / 2531-84-2 / 3.4 / 1.8E+00 / 2.2E+00 / 1.3E+00 / 2.0E-02
Decane, 2,9-dimethyl- / 6.1 / 1002-17-1 / 3.4 / 1.8E+01 / 1.9E+01 / 6.7E+00 / 3.0E-02
Benzene, 1,3-dimethyl- / 3.1 / 108-38-3 / 3.1 / 3.3E-04 / 5.2E-04 / 6.8E-04 / n.r.
1,7-dimethyldibenzothiophene / 5.4 / 89816-53-5 / 3.0 / 2.7E+00 / 3.1E+00 / 1.6E+00 / 1.7E-02
2H-pyran, 4-chlorotetrahydro- / 1.6 / 1768-64-5 / 2.9 / 1.4E-05 / 2.6E-05 / 6.5E-05 / n.r.
Dodecane, 6-methyl- / 6.7 / 6044-71-9 / 2.8 / 4.1E+01 / 3.8E+01 / 1.1E+01 / 2.7E-02
2,6-Dimethyldibenzothiophene / 5.3 / 89816-75-1 / 2.6 / 2.4E+00 / 2.8E+00 / 1.4E+00 / 1.5E-02
4H-Cyclopenta[def]phenanthrene / 4.6 / 203-64-5 / 2.6 / 8.2E-01 / 1.0E+00 / 7.1E-01 / 1.5E-02
Benz[a]anthracene / 5.5 / 56-55-3 / 2.5 / 3.3E+00 / 3.7E+00 / 1.7E+00 / 1.4E-02
Anthracene, 9-methyl- / 4.9 / 779-02-2 / 2.4 / 1.2E+00 / 1.5E+00 / 9.1E-01 / 1.5E-02
Hexadecane / 8.2 / 544-76-3 / 2.4 / 4.9E+02 / 3.9E+02 / 5.6E+01 / 2.7E-02
Dibenzothiophene, 4-methyl- / 4.7 / 7372-88-5 / 2.3 / 8.4E-01 / 1.1E+00 / 6.8E-01 / 1.3E-02
7H-Benzo[c]fluorene / 5.2 / 205-12-9 / 2.1 / 1.7E+00 / 2.0E+00 / 1.0E+00 / 1.2E-02
Cyclohexane, 1-ethyl-2-propyl- / 5.5 / 62238-33-9 / 2.0 / 3.9E+00 / 4.4E+00 / 2.0E+00 / 1.7E-02
Propanoic acid, 2-methyl-, 1-(1,1-dimethylethyl)-2-methyl-1,3-propanediyl ester / 4.9 / 74381-40-1 / 1.7 / 1.1E-03 / 1.4E-03 / 4.6E-03 / n.r.
Benzothiazole / 2.2 / 95-16-9 / 1.3 / 1.7E-05 / 3.0E-05 / 5.9E-05 / n.r.
1-Hexadecanol / 6.7 / 36653-82-4 / 1.2 / 8.8E-02 / 8.8E-02 / 2.3E-02 / n.r.
Ethane, 1,1,2,2-tetrachloro- / 2.2 / 79-34-5 / 1.0 / 1.1E-05 / 1.9E-05 / 3.7E-05 / n.r.
Disulfide, bis(phenylmethyl) / 5.3 / 150-60-7 / 1.0 / 8.1E-01 / 9.5E-01 / 4.8E-01 / 4.9E-03
Decane, 2,2-dimethyl- / 6.1 / 17302-37-3 / 0.9 / 2.7E-02 / 2.8E-02 / 9.8E-03 / n.r.
Decane, 4-methyl- / 5.7 / 2847-72-5 / 0.8 / 2.2E+00 / 2.4E+00 / 1.0E+00 / 7.2E-03
Benzene, hexachloro- / 5.9 / 118-74-1 / 0.6 / 1.5E+00 / 1.6E+00 / 6.4E-01 / 3.1E-03
1H-Indene, 1-methylene- / 3.7 / 2471-84-3 / 0.6 / 5.3E-02 / 7.6E-02 / 7.8E-02 / 4.0E-03
Biogenic compounds
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1à,4aá,10aà)]- / 6.8 / 1235-74-1 / 42 / 1.1E+03 / 1.1E+02 / 4.3E+02 / 3.6E-01
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1à,4aá,10aà)]- / 6.5 / 1740-19-8 / 37 / 1.1E+01 / 6.7E+00 / 2.2E+00 / n.v.
Borneol / 2.9 / 10385-78-1 / 27 / 6.3E-01 / 1.0E+00 / 1.5E+00 / 1.3E-01
Terpin Hydrate / 2.3 / 2451-01-6 / 25 / 2.6E-01 / 4.5E-01 / 8.2E-01 / 9.2E-02
1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, methyl ester, [1R-(1à,4aá,4bà,7à,10aà)]- / 6.7 / 1686-54-0 / 20 / 4.3E+02 / 4.6E+01 / 1.8E+02 / 1.6E-01
Spiro[2.4]hepta-4,6-diene / 3.0 / 765-46-8 / 17 / 1.8E-03 / 2.8E-03 / 3.8E-03 / n.r.
10,18-Bisnorabieta-8,11,13-triene / 6.9 / 32624-67-2 / 16 / 2.4E+02 / 2.2E+02 / 5.9E+01 / 1.2E-01
Cadalene / 5.7 / 483-78-3 / 6.2 / 1.4E+01 / 1.6E+01 / 6.6E+00 / 4.4E-02
n-Hexadecanoic acid / 7.0 / 57-10-3 / 4.3 / 1.1E+01 / 1.0E+01 / 2.5E+00 / 3.1E-03
*Bicyclo[3.1.1]heptan-2-one, 3,6,6-trimethyl- / 3.0 / 16022-08-5 / 2.5 / 1.6E-04 / 2.5E-04 / 3.4E-04 / n.r.
*7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione / 3.6 / 82304-66-3 / 1.0 / 1.4E-05 / 1.2E-04 / 3.2E-04 / n.r.

n.v. = no value predicted in ECOSARS.

n.r. = no predictions for earthworms in water samples have been performed.

a Predicted with KowWin estimate.

b The highest concentration of the compound in question measured in any of the samples (g/l for water samples and mg/kg for soil and sediment samples).

c The risk ratio for the aquatic species (fish, Daphnia and green algae) in soil and sediment samples wasassessed using pore water concentrations obtained using Episuite predicted Koc values ([pore water] = [soil]/log Koc).