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EC number: 203-842-9 | CAS number: 111-18-2
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Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Significant accumulation in organisms is not to be expected.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer:
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of N,N,N',N'-Tetramethylhexamethylenediamine (TMHDA, CAS 111 -18 -2) (Q)SAR results were used for aquatic bioaccumulation. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, and for reasons of animal welfare, further experimental studies on aquatic bioaccumulation are not provided.
Parent compound:
No studies are available for the bioaccumulation assessment of the substance. According to Regulation (EC) 1907 (2006) Annex IX, Section 9.3.2, Column 2, a study on bioaccumulation does not need to be conducted as the substance has a low potential for bioaccumulation. The substance has an experimentally determined log Kow of 1.99 (23 °C, pH 12; BASF SE, 2013, report no.: 11L00324, see IUCLID Ch. 4.7). Regarding this value, accumulation of the test substance in organisms is not to be expected. Therefore, and for reasons of animal welfare, a study on bioaccumulation is not provided.
However, in order to assess the bioaccumulation potential of the test substance, the BCF was calculated with several estimation models. The table below lists the applied (Q)SAR models, the estimated BCF values and basic information on the applicability domain (AD). Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.3.1. The selected models comply with the OECD principles for (Q)SAR models.
Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models sorted by BCF:
(AD = Applicability Domain)
Model |
BCF [L/kg] |
In AD |
Remarks |
BCF base-line model v.03.10 (OASIS Catalogic v5.13.1.156): incl. mitigating factors |
2.45 |
yes |
- |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation |
3.4 |
no |
The substance ionizes at physiologically relevant pH. |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) |
9.55 |
yes |
- |
US EPA T.E.S.T. v4.2.1: Bioaccumulation: Consensus method |
9.92 |
yes |
Based on the mean absolute errors of the models the confidence in the predicted results is high. |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero |
11.3 |
no |
The substance ionizes at physiologically relevant pH. |
BCF baseline model v.03.10 (OASIS Catalogic v5.13.1.156): not considering mitigating factors |
39.6 |
yes |
- |
Considering all models applied the estimated BCF values range from 2.45 to 39.6 L/kg.
According to the BCF base-line v03.10 model, metabolism is the major mitigating factor for reducing the bioaccumulation potential of N,N,N',N'-tetramethylhexamethylenediamine (CAS 111 -18 -2). The relevant phase I reactions identified by the model are the following biotransformations: aliphatic N-oxidation, aliphatic C-hydroxylation and to a minor extent N-dealkylation.
Predicted metabolites from Catalogic 301C v11.15 (OASIS Catalogic v5.13.1.156):
Metabolites (n = 29) from the degradation of N,N,N',N'-tetramethylhexane-1,6-diamine (CAS 111-18-2) were predicted using the QSAR model Catalogic 301C v11.15. The metabolites are identified by their SMILES code. The table below also lists the estimated quantity of appearance from the degradation as well as the log Kow and the biodegradability (BOD prediction). The metabolites with a quantity of > 0.001 mol/mol parent (approx. 0.1%) are regarded to be relevant for the environmental assessment. It was attempted to identify the relevant metabolites either via the QSAR Toolbox and/or the advanced search option for substances on the ECHA website. In case a name and/or CAS number was assigned, the PBT/vPvB status according to the ECHA website was checked.
Based on the available information, it can be concluded that all metabolites have a log Kow < 3. 16 of the 29 metabolites have a predicted quantity of > 0.001 mol/mol parent and are regarded as relevant for further assessment. The majority of these metabolites (11/16) are not readily biodegradable (< 60% after 28 days, based on BOD), but all of these 16 metabolites have a log Kow < 3; therefore, a significant bioaccumulation potential is not expected. It can be concluded that these substances are not PBT/vPvB substances.
Their toxicity (T) was not further assessed as no critical combination of potential P/vP (= not readily biodegradable) and potential B/vB (log Kow > 3) properties was observed.
Table 3: QSAR prediction for CAS-#111-18-2 using CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156; metabolites with a quantity > 0.001 mol/mol parent (approx. 0.1%) after 28 d are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156))
# |
Metabolite |
SMILES |
Substance name (CAS) |
Quantity |
Log Kow |
BOD prediction |
PBT-Assessment: ECHA (disseminated substances) |
parent |
1 |
CN(C)CCCCCCN(C)C |
N,N,N',N'-tetramethylhexane-1,6-diamine (CAS 111-18-2) |
0.683 |
1.70 |
8 |
not PBT/vPvB |
1 |
15 |
C=O |
Formaldehyde (CAS 50-00-0) |
0.0063 |
0.35 |
100 |
not PBT/vPvB |
2 |
2 |
CNCCCCCCN(C)C |
1,6-Hexanediamine, N,N,N'-trimethyl- (CAS 1862-11-9) |
0.0266 |
1.49 |
36 |
not registered under REACH |
3 |
22 |
CN(C)CCCCCCN(C)CO |
not identified |
0.1016 |
0.24 |
8 |
not identified |
4 |
16 |
OC=O |
Formic acid (CAS 64-18-6) |
3.87E-06 |
-0.46 |
100 |
not checked |
5 |
14 |
CN |
Methanamine (CAS 74-89-5) |
0.0349 |
-0.64 |
64 |
not PBT/vPvB |
6 |
3 |
CN(C)CCCCCC=O |
Hexanal, 6-(dimethylamino)- (CAS 2554-94-1) |
0.0035 |
1.00 |
37 |
not registered under REACH |
7 |
21 |
CN(C)CCCCCCN |
1,6-Hexanediamine, N,N'-dimethyl- (CAS 13093-04-4) |
0.0326 |
1.02 |
29 |
not registered under REACH |
8 |
23 |
CN(C)CCCCCCNCO |
not identified |
0.0019 |
0.02 |
36 |
not identified |
9 |
25 |
CNCCCCCCN(C)CO |
not identified |
0.0019 |
0.02 |
37 |
not identified |
10 |
4 |
CN(C)CCCCCC(O)=O |
Hexanoic acid, 6-(dimethylamino)- (CAS 1072-09-9) |
1.38E-06 |
-1.94 |
34 |
not checked |
11 |
24 |
NCO |
Cyanooxy (CAS 22400-26-6) |
5.668E-08 |
-2.10 |
100 |
not checked |
12 |
26 |
CN(CCCCCC=O)CO |
not identified |
0.0035 |
-0.46 |
39 |
not identified |
13 |
33 |
CN(CCCCCCN)CO |
not identified |
0.0021 |
-0.44 |
30 |
not identified |
14 |
5 |
CN(C)CCCC=CC(O)=O |
not identified |
1.38E-06 |
-0.66 |
34 |
not checked |
15 |
27 |
CN(CCCCCC(O)=O)CO |
not identified |
5.667E-08 |
-3.41 |
36 |
not checked |
16 |
6 |
CN(C)CCCC(O)CC(O)=O |
not identified |
1.38E-06 |
-3.48 |
31 |
not checked |
17 |
28 |
CN(CCCC=CC(O)=O)CO |
not identified |
5.667E-08 |
-2.12 |
36 |
not checked |
18 |
7 |
CN(C)CCCC(=O)CC(O)=O |
not identified |
1.38E-06 |
-3.99 |
31 |
not checked |
19 |
29 |
CN(CCCC(O)CC(O)=O)CO |
not identified |
5.667E-08 |
-4.54 |
33 |
not checked |
20 |
8 |
CN(C)CCCC(O)=O |
Butanoic acid, 4-(dimethylamino)- (CAS 693-11-8) |
0.1226 |
-2.92 |
8 |
not registered under REACH |
21 |
20 |
CC(O)=O |
Acetic acid (CAS 64-19-7) |
1.43E-06 |
0.09 |
100 |
not checked |
22 |
30 |
CN(CCCC(=O)CC(O)=O)CO |
not identified |
5.667E-08 |
-5.46 |
33 |
not checked |
23 |
9 |
CNCCCC(O)=O |
Butanoic acid, 4-(methylamino)- (CAS 1119-48-8) |
0.0026 |
-3.14 |
66 |
not registered under REACH |
24 |
31 |
CN(CCCC(O)=O)CO |
not identified |
0.0051 |
-4.39 |
9 |
not identified |
25 |
10 |
OC(=O)CCC=O |
Butanoic acid, 4-oxo- (CAS 692-29-5) |
0.0015 |
-0.42 |
91 |
not registered under REACH |
26 |
19 |
NCCCC(O)=O |
2-Butynoic acid, 4-amino- (CAS 56-12-2) |
0.0023 |
-3.60 |
57 |
not PBT/vPvB |
27 |
32 |
OCNCCCC(O)=O |
not identified |
6.18E-04 |
-4.60 |
68 |
not checked |
28 |
11 |
OC(=O)CCC(O)=O |
Butanedioic acid (CAS 110-15-6) |
8.80E-04 |
-0.75 |
90 |
not checked |
29 |
12 |
CCC(O)=O |
Propanoic acid (CAS 79-09-4) |
0.0077 |
0.58 |
100 |
not PBT/vPvB |
Based on the available information on the log Kow (log Kow = 1.99; measured; BASF SE 2013, report no. 11LL00324, see IUCLID Ch. 4.7) and supported by a weight-of-evidence approach from calculated data, it can be concluded that N,N,N',N'-tetramethylhexane-1,6-diamine and its metabolites are not expected to exhibit a significant bioaccumulation potential.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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