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EC number: 220-666-8 | CAS number: 2855-13-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data

PBT assessment
Administrative data
PBT assessment: overall result
- PBT status:
- the substance is not PBT / vPvB
- Justification:
PBT / vPvB - Assessment for the parent compound
Based on the results and evidence set up in the PBT endpoint record, it can be concluded that the substance is considered to be potentially P/vP, from a precautionary point of view.
However, the substance is not B/vB based on a measured log Kow of 0.99 (Hüls Infracor GmbH 1998) for the substance. Considering all of the applied (Q)SAR models, the calculated BCF values range from 1.9 to 14.6 L/kg, indicating a low potential for bioaccumulation.
The substance is neither chronically nor acutely toxic to aquatic organisms.
Both the NOEC value from the Daphnia reproduction study and the NOEC value (growth rate) for freshwater alga are >=0.01 mg/L;
and substance is not classified as carcinogenic (category 1 or 2), mutagenic (category 1 or 2), or toxic for reproduction (category 1, 2 or 3) according to Directive 67/548/EEC or carcinogenic (category 1A or 1B), germ cell mutagenic (category 1A or 1B), or toxic for reproduction (category 1A, 1B or 2) according to Regulation EC No 1272/2008;
and no other evidence of chronic toxicity, as identified by the classifications T, R48 or Xn, R48 according to Directive 67/548/EEC or specific target organ toxicity after repeated exposure (STOT RE category 1 or 2) according to Regulation EC No 1272/2008
Overall, the substance is P/vP from a precautionary point of view, but not B/vB and not T, therefore it can be concluded that the substance is not PBT or vPvB.
PBT / vPvB – Assessment for modelled metabolites of (3-aminomethyl-3,5,5-trimethylcyclohexylamine (CAS 2855-13-2) (IPDA):
ECHA Guidance on information requirements and chemical safety assessment (v3.0, June 2017), Chapter R.11.4.1 specifies that “Constituents, impurities and additives should normally be considered relevant for the PBT/vPvB assessment when they are present in concentration of ≥ 0.1% (w/w)” […] “Similar arguments apply to relevant transformation/degradation products”.
In order to identify the relevant degradation products of (3-aminomethyl-3,5,5-trimethylcyclohexylamine (CAS 2855-13-2) as a standard information requirement according to Column 1, Section 9.2.3. of Annex IX to REACH and for purposes of an assessment of potential PBT/vPvB properties, the metabolites were modelled using CATALOGIC 301 C v .09.13 - June, 2016 (OASIS CATALOGIC v.5.11.19).
Overall, the CATALOGIC 301 C v .09.13 calculated 112 metabolites (Table) identifying 40 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥0.1%.
Table: QSAR prediction for CAS 2855-13-2 (3-aminomethyl-3,5,5-trimethylcyclohexylamine (IPDA) using CATALOGIC 301 C v .09.13 - June, 2016;
metabolites with a quantity > 0. 1 % parent after 28 d are highlighted by bold type; metabolite no: according to (Q)SAR model Catalogic v09.13)
No
Metabolite
no
Smiles
Level
Transformation no
Transformation name
Quantity (%)
Log Kow
BOD prediction % 80D (28 d)
1
13
CC1(C)CC(N)CC(C)(C(O )=O}C1
2
66
Aldehyde Oxidation
14,82
-1,06
9
2
Parent
CC1(C)CC(N)CC(C)(CN)C1
0
12,23
1,90
15
3
66
CC(C)(CC(C)(C)C(O)=O)C(O)=O
7
66
Aldehyde Oxidation
7,011
1,48
0
4
68
CC(C)(CC(C)(CC(O)=O)C(O)=O)C(O)=O
7
66
Aldehyde oxidation
10,56
0,73
0
5
57
CC(C)(C)CC(C)(CO)C(O)=O
6
346
Decarboxylation
6,41
1,84
1
6
35
CC/C)/CC/C)/CC/0)=0)CN)C/0)=0
4
66
Aldehvde Oxidation
5,713
-2,70
7
7
33
CC/C)/CC/O)=OlCC/C)/CN)C/0)=0
4
66
Aldehvde Oxidation
5,713
-2,70
22
8
46
CC(C)(CC(C)(C)CN)C(O)=O
5
346
Decarboxylation
4,54
-1,37
8
9
45
CC{C){C)CC{C){CN)C{O)=O
5
346
Decarboxylation
4,54
-1,37
22
10
107
CC(C)(C)C(O)=O
14
319
Decarboxylation
4,097
1,45
0
11
47
CC(C)(CC(O)=O)CC(C)(CO)C(0)=O
5
309
Ester hydrolysis
3,519
0,51
1
12
12
CC1(C)CC(C)(CN)CC( =O) OC1
2
184
Bayer-Villiger oxidation
2,192
0,95
13
13
11
CC1(C)CC(=O)OCC(C)(CN)C1
2
184
Bayer-Villiger oxidation
2,192
0,95
17
14
74
CC/Cl/CC/Cl/CO)C/Ol=OlC/O)=O
8
487
Methvl arouo oxidation
2,06
0,01
0
15
25
CC1(C(O)=O)CC(N)CC(C)(CN)C1
3
66
Aldehyde Oxidation
1,751
-2,54
18
16
38
CC1(C)CC( C)(C(O)=O)CC( =O)OC1
4
184
Bayer-Villiqer oxidation
1,37
1,18
8
17
37
CC1(C)CC(=O) OCC(C)(C(O)=O)C1
4
184
Bayer-Villiqer oxidation
1,37
1,18
5
18
73
CC{CC{C){C)C)C{O)=O
8
216
Decarboxylation
1,082
2,85
20
19
26
CC1(C)CC(N)CC(CN)(C(O)=O)C1
3
66
Aldehyde Oxidation
0,8757
-2,54
25
20
85
CC(=CC(C)(C)C)C(0)=0
10
315
Beta-oxidation
0,8469
2,76
29
21
90
CC(C(O)C(C)(C)C)C(O)=O
11
310
Beta-oxidation
0,7361
1,31
27
22
102
CC/C/=O)C/C)/C)C)C/O)=O
13
71
Keto-enol tautomerism
0,6399
0,80
41
23
77
CC(CC(O)=O)(CC(C)(CN)C(O)=O)C(O)=O
8
66
Aldehyde oxidation
0,4864
-3,94
36
24
60
CC(CC(O)=O)(CC{C)(CO)C(O)=O)CN
6
309
Ester hydrolysis
0,4158
-4,17
8
25
76
CC(CC(O)=O)(CC(C)(CO)C(O)=O)C(O)=O
8
487
Methyl group oxidation
0,3756
-0,73
0
26
112
CC/=C/O)C/C)(O)CC(O)=O)C/O)=O
16
315
Beta-oxidation
0,3542
-1,00
89
27
70
CC(C)(CC(C)(CO)C(O)=O)CN
7
346
Decarboxylation
0,3304
-2,83
7
28
105
CC(C)(C)CCC(O)=O
13
319
Decarboxylation
0,2703
2,43
32
29
104
CC(CC(C)(O)CC(O)=O)C(O)=O
13
216
Decarboxylation
0,2699
-0,44
66
30
79
CC(C)(CC(CC(O)=O)(CN)C(O)=O)C(O)=O
8
66
Aldehyde oxidation
0,2432
-3,94
25
31
61
CC(C)(CC(O)=O)CC(CN)(CO)C(O)=O
6
309
Ester hydrolysis
0,2079
-4,17
31
32
106
CC(C)(CC(=O)CC(O)=O)C(O)=O
13
340
Decarboxylation
0,1833
-0,95
28
33
71
CC(C)(C)CC(CN)(CO)C(0)=0
7
346
Decarboxylation
0,1652
-2,83
32
34
50
CC1{CN)CC{=O)OCC{C){C{O)=O)C1
5
184
Bayer-Villiaer oxidation
0,1618
-3,49
11
35
49
CC1/C/Ol=OlCC/=OlOCC/Cl/CNlC1
5
184
Baver-Villiaer oxidation
0,1618
-3,49
28
36
110
CC/C)/CO)C/O)=O
15
487
Methvl arouo oxidation
0,157
-0,02
0
37
101
CC(C)CC(CC(O)=O)C(O)=O
12
216
Decarboxylation
0,135
1,06
72
38
9
CC1(C)CC(N)C(=O )OC(C)(CN)C1
1
747
Bayer-Villiger oxidation
0,1068
-0,60
17
39
8
CC1 (C )CC( C)( CN)CC( N)C( =0)01
1
747
Bayer-Villiger oxidation
0,1068
-0,60
14
40
44
CC(C)(CC(=O)CC(C){O)C=O)C(O)=O
4
357
Oxidative deamination and N-dealkylation
0,0988
-1,21
34
41
41
CC(C)(O)CC(=O)CC{C){C=O)C{0)=0
4
357
Oxidative deamination and N-dealkylation
0,0988
-1,21
68
42
21
CC(C)(CC(N)CC(C)(O)CN)C(O)=O
2
309
Ester hydrolvsis
0,09499
-3,89
23
43
18
CC(C)(O)CC( N)CC(C)(CN)C(O)=O
2
309
Ester hydrolvsis
0,09499
-3,89
39
44
100
CC(C)(CC(O)(CC(O)=O)C(O)=O)C(O)=O
12
164
Beta-oxidation
0,08658
-0,61
25
45
52
CC1(C)CC{CN){C/O)=O)CC/=O)OC1
5
184
Bayer-Villiaer oxidation
0,08092
-3,49
31
46
51
CC1(C)CC(=O)OCC(CN)(C(O)=O)C1
5
184
Bayer-Villiaer oxidation
0,08092
-3,49
29
47
86
CC(CC(C)(CO)C(O)=O)(CO)C(O)=O
10
487
Methyl ciroup oxidation
0,07865
-1,04
0
48
91
CC(CC(C)(CC(O)=O)C(O)=O)C(O)=O
11
216
Decarboxylation
0,07059
0,28
34
49
64
CC(C)(C)CC(C)(O)C=O
6
357
Oxidative deamination and N-dealkylation
0,06711
1,09
25
50
63
CC(C)(O)CC(C)(C)C=O
6
357
Oxidative deamination and N-dealkylation
0,06711
1,09
8
51
109
CC(=CC(C)(O)CC(O)=O)C(O)=O
14
164
Beta-oxidation
0,0613
-0,53
70
52
32
CC( C)( CC(=O) CC(C)(0)CN)C( 0)=0
3
356
Oxidative deamination and N-dealkylation
0,05934
-4,39
23
53
29
CC( C)( O)CC( =O)CC(C)( CN)C( 0)=0
3
356
Oxidative deamination and N-dealkylation
0,05934
-4,39
45
54
1
CC1(C)CC(=O)CC(C)(CN)C1
1
762
Oxidative deamination and N-dealkylation
0,05626
1,40
28
55
111
CC(C(O)C(C)(O)CC(O)=O)C(O)=O
15
310
Beta-oxidation
0,05328
-1,57
74
56
43
CC(Cl{CC{O)=O)CC{Cl{O)CN
4
123
Decarboxvlation
0,05073
-2,83
20
57
42
CC(C)(O)CC(C)(CC(O)=O)CN
4
123
Decarboxylation
0,05073
-2,83
12
58
54
CC(C){C)CC(C)(O)CN
5
346
Decarboxylation
0,04031
1,11
18
59
53
CC(C)(O)CC(C)(C)CN
5
346
Decarboxylation
0,04031
1,11
13
60
10
CC1(C)CC(N)CC(C)(CN)OC1=O
1
747
Bayer-Villiger oxidation
0,0316
-0,60
25
61
7
CC1(C)CC(N)CC(C)(CN)C(=0)01
1
747
Bayer-Villiqer oxidation
0,0316
-0,60
44
62
6
CC1 (C)CC( C)( CN)CC( N)OC1=O
1
747
Bayer-Villiqer oxidation
0,0316
1,15
13
63
5
CC1(C)CC(N)OC(=O)C(C)(CN)C1
1
747
Bayer-Villiqer oxidation
0,0316
1,15
24
64
20
CC1(C)CC(=O)C(=O)OC(C)(CN)C1
2
356
Oxidative deamination and N-dealkylation
0,01975
0,93
24
65
19
CC1(C)CC( C)(CN)CC(=O)C(=0)01
2
356
Oxidative deamination and N-dealkylation
0,01975
0,93
16
66
81
CC(CC/CC/O)=O)/CO)C/O)=O)/CO)C/O)=O
9
488
Methvl arouo oxidation
0,01467
-1,49
0
67
80
CC(CC(O)=O)(CC(CO)(CO)C(O)=O)C(O)=O
9
488
Methyl ciroup oxidation
0,01467
-1,79
0
68
99
CC(C)(C)CC(C(O)=O)C(O)=O
12
66
Aldehyde oxidation
0,004702
1,03
37
69
97
CC(=CC(C)(CC(O)=O)C(O)=O)C(O)=O
12
315
Beta-oxidation
0,0004693
0,20
62
70
2
CC1(C)CC(N)CC(C)(C=O)C1
1
357
Oxidative deamination and N-dealkylation
0,000395
1,88
12
71
36
CC/C)/CC/C)/CC/O)=O)CN)C=O
4
93
Primarv hvdroxvl arouo oxidation
0,0001756
-2,37
10
72
34
CC/C)/CC/O)=OlCC/C)/CN)C=O
4
93
Primarv hvdroxvl arouo oxidation
0,0001756
-2,37
26
73
23
CC(C)(CC(C)(CC( O)=O)CN)CO
3
309
Ester hydrolvsis
0,0001756
-2,34
10
74
22
CC(C)(CC(O)=O)CC(C)(CN)CO
3
309
Ester hydrolvsis
0,0001756
-2,34
26
75
58
CC/Cl/CC/C)/CC/Ol=O)C/O)=O)C=O
6
93
Primarv hvdroxvl arouo oxidation
0,0001097
0,48
5
76
48
CC(C)(CC(C)(CC(O)=O)C(O)=O)CO
5
309
Ester hydrolvsis
0,0001097
0,51
5
77
56
CC(C)(CC(C)(C)C=O)C(O)=O
6
357
Oxidative deamination and N-dealkylation
0,00007558
1,81
5
78
55
CC(C)(C)CC(C)(C=O)C(0)=0
6
357
Oxidative deamination and N-dealkylation
0,00007558
1,81
30
79
96
CC/=C/O)C/C)/C)C)C/O)=O
12
315
Beta-oxidation
0,00004894
1,88
41
80
14
CC1/C=O)CC/N)CC/C)/CN)C1
2
93
Primarv hvdroxvl arouo oxidation
0,00004668
0,41
21
81
3
CC1(C O)CC( N)CC(C)( CN)C1
1
487
Methyl i:iroup oxidation
0,00004668
0,44
21
82
108
CCC/O)=O
14
319
Decarboxylation
0,00004254
0,58
100
83
15
CC1/C)CC/ N)CC/CN)/C=O)C1
2
93
Primarv hvdroxvl arouo oxidation
0,00002334
0,41
28
84
4
CC1(C)CC(N)CC(CN)(CO)C1
1
488
Methyl i:iroup oxidation
0,00002334
0,44
28
85
75
CC(C)(CC(C)(CO)C(O)=O)C=O
8
357
Oxidative deamination and N-dealkylation
0,00001591
0,35
5
86
69
CC(CC(O)=O){CC(C)(CN)C=O)C(O)=O
7
93
Primary hydroxvl arouo oxidation
0,00001296
-4,19
39
87
59
CC{CC(O)=O)(CC(C){CN)CO)C(O)=O
6
309
Ester hydrolvsis
0,00001296
-4,17
39
88
67
CC{Cl/CC/Cl/CO)C/O)=O)CO
7
487
Mettwl arouo oxidation
0,00001041
0,78
5
89
82
CC(CC(O)=O)(CC(C)(C=O)C(O)=O)C(O)=O
9
357
Oxidative deamination and N-dealkylation
0,000008098
-0,76
54
90
65
CC{C){C)CC{C){C{O)=O)C{O)=O
7
66
Aldehyde oxidation
0,000007558
1,48
27
91
72
CC(C){CC{CC{O)=O){CN)C{O)=O)C=O
7
93
Primary hydroxvl ciroup oxidation
0,000006481
-4,19
29
92
62
CC(C)(CC(CC(O)=O)(CN)C(O)=O)CO
6
309
Ester hydrolysis
0,000006481
-4,17
29
93
103
CC(CC(O)=O)C=C/C)C/O)=O
13
216
Decarboxylation
0,000004688
0,98
71
94
84
CC(C)(CC(CC(O)=O)(C=O)C(O)=O)C(O)=O
9
357
Oxidative deamination and N-dealkylation
0,000004049
-0,76
37
95
93
CC(C)(C)CC(C=O)C(0)=0
11
93
Primary hydroxvl ciroup oxidation
0,00000275
1,36
40
96
88
CC(C)(C)CC(CO)C(O)=O
10
216
Decarboxylation
0,00000275
1,38
40
97
78
CC(C)(C)CC(CO)(C=O)C(0)=0
8
357
Oxidative deamination and N-dealkylation
0,00000275
0,35
44
98
94
CC(C)(CC(CC(O)=O)C/O)=O)C(0)=0
11
216
Decarboxylation
0,000002699
0,28
29
99
92
CC(CC(O)=O)CC(C)(C(O)=O)C(O)=O
11
216
Decarboxylation
0,000002699
0,28
62
100
28
CC(C)(CC(C)(CC=O)CN)C(O)=O
3
37
Oxidative deamination and N-dealkylation
0,000002531
-2,37
10
101
27
CC(C)(CC=O)CC( C)(CN)C(0)=0
3
37
Oxidative deamination and N-dealkylation
0,000002531
-2,37
26
102
17
CC/C)/CC/C)/CC/N)O) CN)C/ 0)=0
2
309
Ester hvdrolvsis
0,000002531
-3,89
10
103
16
CC/C)/CC/N)O)CC/C)/CN)C/O)=O
2
309
Ester hvdrolvsis
0,000002531
-3,89
26
104
31
CC( C)( CC(=O) C(O)=O)CC( C)( O)CN
3
309
Ester hydrolysis
0,000001581
-0,96
24
105
30
CC( C)( O)CC( C)( CC(=O)C(O)=O)CN
3
309
Ester hydrolysis
0,000001581
-0,96
16
106
83
CC(C)(C)CC(CO)(C(O)=O)C(0)=0
9
66
Aldehyde oxidation
0,000000275
0,01
42
107
98
CC(0)(CC(0)=O)CC(C)(C(0)=O)C(O)=O
12
164
Beta-oxidation
2,699E-07
-1,22
60
108
95
CC(C)CC(CC(O)=O)(C(O)=O)C(O)=O
11
216
Decarboxylation
0,000000135
0,28
56
109
24
CC1(C)CC(=O)CC( C)(C(O)=O)C1
3
356
Oxidative deamination and N-dealkylation
2,5E-09
1,63
10
110
87
CC/CC/O)=O)/CC/C\/C/O\=O)C/O)=O)C/O)=O
10
66
Aldehvde Oxidation
8E-10
-0,50
51
111
89
CC(C)(CC(CC(O)=O)(C(O)=O)C(O)=O)C(O)=O
10
66
Aldehyde oxidation
4E-10
-0,50
34
112
39
CC1(C(O)=O)CC(=O)CC(C)(CN)C1
4
356
Oxidative deamination and N-dealkylation
3E-10
-3,04
22
113
40
CC1(C)CC(=O)CC(CN)(C(O)=O)C1
4
356
Oxidative deamination and N-dealkylation
1E-10
-3,04
33
Persistence (“P/vP”):
In order to assess the biodegradation potential of the relevant degradation products, the (Q)SAR models CATALOGIC 301 C v .09.13 was applied.
- CATALOGIC 301 C v .09.13 (OASIS Catalogic v5.11.19) predicted for the substance 112 metabolites, identifying 40 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (for details see ‘Attached background material’ of the respective Endpoint Study Record). 4 of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD). The other 36 relevant metabolites were estimated to be not readily biodegradable.
In conclusion, the majority of the predicted metabolites present in a concentration of ≥ 0.1% are estimated to be not readily biodegradable and should be considered as potentially P/vP from a precautionary point of view.
Bioaccumulation (“B/vB”):
None of the relevant modelled degradation products of the substance were estimated to exhibit log Kow values of ≥ 4.5 (see Table 1), thus they do not fulfil the screening criteria for bioaccumulation (B/vB) as laid down in Section 3.1 of REACH Annex XIII.
Based on the estimation data available for the modelled metabolites, all (relevant) metabolites of the substance are concluded to be “not B” and “not vB”.
Toxicity (“T”):
As the predicted degradation products are not likely to fulfil both the P/vP and B/vB criteria, no information was collected on their toxicity properties.
Overall conclusion:
- Sufficient test data are available to assess the PBT/vPvB properties of the substance.
- Potentially relevant degradation products were modelled using (Q)SAR model CATALOGIC 301 C v .09.13 (OASIS Catalogic v5.11.19):
2a. Based on modelled data relevant degradation products present in concentration of ≥ 0.1% (parent) do neither fulfil the PBT criteria (not PBT) nor the vPvB criteria (not vPvB).
2b. However, 36 predicted relevant metabolites present in concentration of ≥0.1% should be considered as potentially P/vP from a precautionary point of view.
In conclusion, the substance and its relevant metabolites are not PBT/vPvB.
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