90121
90121
6.275
6.275
2.6071
429
4.50E+04
1.00E+06
60379
0.3046
0.04793
0.597
0.000341
0.000008
3112
3112.361
0.357347
4.2E-07
0.713001
0.000105
0.021532
0.001183
540866.4
9360
0.00111
1.04E-10
1.00E-10
487
6.53E-19
5.90E-08
1.00E-10
3.01E-09
4.73E-08
4.73E-08
5.14E-05
5.14E-05
5.16
1.20E-06
3.82E-07
2.16E-03
8.56E-04
5.12E-11
1,00E-20
6.01E-03
7.41E-09
1.96E-06
1.14E-06
2.94E-02
KDOC(L.kg- Sol25(mg.L-1) Pvap25 (Pa) KH25C
1)
(Pa.m3.mol-1)
1.00E-05 2000
0.000427 94.05
3890.451 420.64
5.25E-07 125.96
2.49E+03 1.17E+04 284.49
371.61
0.001479 1163.05
0.026915 34.01
1.45E+03 676083
10043
6.74E-02
3.98E+00 0.000132 40
1.15E+00 0.891251 95.21
1.03E-05
2.67E+02 0.446684 232.27
157.4
stearinsyra (octadecanoic acid)
Stearic acid diethanolamide
Fluorescent Brightener 220
H2O2
NaOH
Mg2Cl2
Sodium mono(2ethylhexyl)estersulfate,
Natriumetasulfat
Phosphonic acid, disodium salt
Ethoxylated fatty alcohol (>6 EO)
Oxirane, methyl-, polymer with
oxirane, decyl ether
Acrylamide/Sodium Acrylate
copolymer
Polyacrylic acid sodium salt
MW(g.mol-1) Chemical name
1.02E+03 3.89E+03 260.415
1.12E-04
1.44
1)
Koc(L.kg- KOW
1957-11-04
93-82-3
16470-24-9
7722-84-1
1310-73-2
7786-30-3
13708-85-5
126-92-1
69011-36-5
37251-67-5
25987-30-8
9003-04-07
CAS RN
ELECTRONIC SUPPLEMENTARY MATERIAL
Three methods for strategic product toxicity assessment – the case of
the cotton t-shirt
Sandra Roos and Greg Peters, submitted to IntJLCA, 2014
Table S.1 Input data to USEtox 1.01. All physical-chemical data is from EPIsuite unless otherwise stated
1
*Molecular weight for polymers is estimated as 2000 g/mol if no other information available. Kow for water
soluble polymers estimated to 1E-05 if no other information available. Pvap25, Sol25 and kdeg A estimated to the
same as CAS RN 9003-04-7.
2
5,00E-07
174.4878
248.6451
244.2829
74.52083
194.5226
1.027
2.62E-08
0.8937
7.4E-05
83.72
7.89E+04
Toxicity data from CCRWEB.
Toxicity data from MSDS from
GuideChem.
Toxicity data from Handbook of Green 0.044563
Chemicals p 772.
6.59E-06
Toxicity data from MSDS from
Huntsman.
Toxicity data from MSDS from
GuideChem.
Toxicity data from MSDS from
GuideChem.
Toxicity data from (OECD SIDS,
2001).
Toxicity data from CCRWEB.
Toxicity data from MSDS from
AarhusKarlshamn Sweden AB.
523.4634
-
654.3293
36.20622
348.9756
331.5268
Phys-chem data and toxicity data from 194.5
Handbook of Green Chemicals p 151.
-
-
-
-
0.014831
-
-
-
-
-
-
-
3.223275
-0.75273
2.69897
0.973128
1.574031
3.068186
2.559011
1.198688
1.20412
0.939519
-1.22185
2.176091
Phys-chem data estimated*.
Toxicity data from CCRWEB.
-
2.13E-05
Toxicity data from MSDS from Flinn
Scientific Inc.
3.489756
BAFfish
ED50ing,noncanc ED50inh,noncanc avlogEC50
(L.kgfish-1) (kg.lifetime-1) (kg.lifetime- (mg.L-1)
1)
Metadata
218.5052
561.5054
2319.08
77.7652
391.9366
1,00E-20
1,00E-20
95.90046
932.485
932.485
89.15713
89.15713
48.55672
124.779
515.3511
17.28116
87.09703
1,00E-20
1,00E-20
21.31121
207.2189
207.2189
19.8127
19.8127
437.0105
1123.011
4638.16
155.5304
783.8733
1,00E-20
1,00E-20
191.8009
1864.97
1864.97
178.3143
178.3143
1.69E-05
4.33E-05
0.000179
0.000006
1.05E-07
1,00E-20
1,00E-20
7.4E-06
7.19E-05
7.19E-05
6.9E-06
6.9E-06
1957-11-04
93-82-3
16470-24-9
7722-84-1
1310-73-2
7786-30-3
13708-85-5
126-92-1
69011-36-5
37251-67-5
25987-30-8
9003-04-07
kdegSl (s-1) kdegSd (s-1) kdegW (s-1) kdegA (s-1) CAS RN
9)
1)
1
1
0.333333
300.82
902.46
2
2
1
5
100
20
3
3
1
1
1
0.049
0.0735
8)
Acid 2
Softener
7)
48
3
100
1000
10
4
Although.
...
2)
4
1
0.147
Optical
brighten
er
4
4
2.05714
3
2.4
1.16666
7
1
1
1
0.1715
Bleach
3
3
96.912
40.38
0.416667
1
1
1
0.06125
Base
6)
1
1
3000
100
0.033333
1
1
1
0.0049
Peroxide
stabiliser
5)
2
2
205.2
34.2
0.166667
1
1
1
0.0245
Acid 1
3
3
32
16
0.5
1
1
54)
1
0.0735
Detergent
32
2
150
150
1
4
4
3)
1
0.147
Creasepreventing
agent
Final Score
D Ecotox score
Effect concentration
divided by
effluent concentration
EC50 (mg/L)
Effluent concentration
(mg/l)
C Bioaccumulation
score
Bioaccumulation
information
B Biodegradability
Score
Biodegradability
information
A Discharge score
Discharged amount
(kg/week)
Chemical
Table S.2 Input data for the Score System1)
Assume only bleach for 10 batches a day á 350 kg fabric, 7 days a week => 350*60*10*7 => 1 470 000 litres
3
2)
Although measured data on bioaccumulation are lacking, it can be concluded from the ionic nature, that the
bioaccumulation potential of C.I. Fluorescent Brightener 220 is not significant via the water phase. However,
bioaccumulation from the sediment by benthic organisms cannot be excluded.
3)
OECD 302B, Inherent Biodegradability: Zahn- Wellens/EMPA Test
DOC <10 % - 28 dagar BOD5 0 mgO2/g, COD 100 mgO2/g
4)
OECD 302B, modified - 80 to 100 %, natural – 28 days
5)
Biodegradability Result: > 90 % - Readily biodegradable.
6)
OECD 302B, Inherent Biodegradability: Zahn-Wellens/ EMPA Test
7)
1.2 (±) % after 28 day(s)
8)
aerobic - Exposure time 30 d
Result: 99 % - Readily biodegradable.
Remarks: Expected to be biodegradable
9)
BOD/COD= 30/360 (=<0.5)
OECD 302B modified - 80 to 100 %, natural – 28 days
4
Table S.3 The division of risk phrases in the Strategy Tool from Askham et al (2011) translated into hazard
phrases according to the CLP regulation (European Commission 2008). The empty spaces signal that CLP uses
both risk phrases instead of the combination, e.g. R20/21 is translated to both H332 and H312
Hazard level
Strategy Tool model
Hazard phrases
R20
H332
Low = score 1
R20/21
R20/21/22
R20/22
R21
H312
R21/22
R22
H302
R36
H319
R36/38
R38
H315
R50
H400
R53
H413
R23
H331
Medium = score 3
R23/24
R23/24/25
R23/25
R24
H311
R24/25
R25
H301
R34
H314
R35
H314
R36/37
R36/37/38
R37
H335
R37/38
R41
H318
R43 (moderate)
H317
R48/20
H373
R48/21
H373
R48/22
H373
R51/53
H411
R52/53
H412
R26
H330
High = score 10
R27
H310
R28
H300
R40
H351
R42
H334
R42/43
R45
H350
R46
H340
R48/23
H372
R48/24
H372
R48/25
H372
R49
H350i
R60
H360F
R61
H360D
R62
H361f
R63
H361d
R64
H363
R68
H341
5
R50/53*
R53
H400, H410
H410
*In Askham et. Al (2011), this risk phrase is allocated both to categories Low and High. As R50/53 is the
indication of a possible PBT (persistent, bioaccumulative and toxic) substance, here this has only been placed in
category High after discussion with the author.
6
Table S.4 The input data to the Strategy Tool
Chemical
Crease-preventing agent
Detergent
Acid 1
Peroxide stabiliser
Base
Bleach
Optical brightener
Acid 2
Softener
Health hazard class (Hphrases, health)
0
1
1
0
3
3
0
3
0
Environmental class
(H-phrases,
environmental)
0
0
0
0
0
0
3
0
0
REACH complexity
(number of ES)
0
5
1
0
1
1
1
1
1
7
Table S.5 Grouping of emissions to water based on the function of the input chemicals and the different
chemical mixtures
Input chemical function
Crease-preventing agent
94% Detergent, 6% Peroxide stabiliser
Detergent
Detergent
Detergent
Acid 1
Peroxide stabiliser
Peroxide stabiliser
Base
Bleach
Optical brightener
Acid 2
Softener
Softener
Softener
Crease-preventing agent
Emissions to water
Acrylamide/sodium acrylate copolymer
Polyacrylic acid, sodium salt
Oxirane, methyl-, polymer with oxirane, decyl ether
Ethoxylated fatty alcohol (>6 EO)
Sodium mono(2-ethylhexyl)estersulfate
Formic acid
Phosphonic acid, disodium salt
Mg2Cl2
Sodium hydroxide
Hydrogen peroxide
Stilbene disulfonic acid
Acetic acid
Stearic acid diethanolamide
Octadecanoic acid
Diethanolamine
Formaldehyde
8