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PBT assessment

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PBT assessment: overall result

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Name:
2-ethyl-N,N-bis(2-ethylhexyl) - LE
Type of composition:
legal entity composition of the substance
State / form:
liquid
Reference substance:
2-ethyl-N,N-bis(2-ethylhexyl) - LE
Name:
2-ethyl-N,N-bis(2-ethylhexyl) crude - LE
Type of composition:
legal entity composition of the substance
State / form:
liquid
Reference substance:
2-ethyl-N,N-bis(2-ethylhexyl) crude - LE
PBT status:
the substance is not PBT / vPvB
Justification:

Based on the results and evidences set up above, it can be concluded that the substance is probably not persistent (not P) and not very persistent (not vP) in the environment. However, no definite conclusion can be reached based on the available information.

However, the substance is not B/vB based on estimated BCF values considering mitigating factors like biotransformation, water solubility and molecular size In addition, due to the very low water solubility (< 2 µg/L) exposure of aquatic organisms to significant amounts is unlikely. Therefore, unacceptable risks due to possible bioaccumulation are not expected.

The substance is neither chronically nor acutely toxic to aquatic organisms. The lowest chronic value is clearly greater than 0.01 mg/L. Additionally, the water solubility of the substance is very low (< 0.002 mg/L). However, the substance is classified as toxic for reproduction category 3 (Repr. 2; H361) as well as toxic to specific target organs after repeated exposure (STOT Rep. Exp. 2; H373); therefore, the substance is assessed to be T.

Overall, the substance is not P/vP and B/vB, therefore it can be concluded that the substance is not PBT or vPvB.

PBT / vPvB – Assessment for modelled metabolites of tris-2-ethylhexylamine (CAS 1860-26-0):

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 the main constituents of 2-ethylhexylamine (CAS 1860-26-0) 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 301C v11.15 – July 2018 and CATALOGIC 301F (OASIS CATALOGIC v5.13.1.156).

Overall, the CATALOGIC 301C v11.15 calculated 33 metabolites (Table 1) identifying 16 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥ 0.001 [mol/mol parent]).

Table 1: QSAR prediction for CAS-1860-26-0 (tris-2-ethylhexylamine) using CATALOGIC 301C v11.15 – July 2018 the predicted metabolites from the CATALOGIC 301C v11.15 estimation model with an estimated quantity of ≥ 0.1%.

 

Table. 1 The predicted metabolites for CAS 1860-26-0 from the CATALOGIC 301C v11.15 estimation model.

 

No 

Metabolite (no) 

  Smiles

Quantity

  LogKow

log BCF#

without mitigation##

log BCF#

combination of all factors##

BCF#

without mitigation##

BCF#

combination of all factors##

BOD

(% after 28 d)

parent

1

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC

(mol/mol parent)

10.1

2.4

0.9

251

7.9

7

1

3

CCCCC(CC)C=O

1.01E-02

2.7

2.1

0.6

126

4.0

78

2

2

CCCCC(CC)CNCC(CC)CCCC

1.50E-02

6.6

4.5

2.8

31600

631.0

44

3

18

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCCO

9.61E-07

8.7

3.5

0.8

3160

6.3

24

4

29

CCCCC(CC)CN(CC(CC)CCCC)CC(CCCC)CCO

9.61E-07

8.7

3.5

0.9

3160

7.9

17

5

37

CCCCC(CC)CN(CC(CC)CCCC)C(O)C(CC)CCCC

1.17E-08

8.6

3.5

1.1

3160

12.6

47

6

4

CCCCC(CC)C(O)=O

3.12E-02

3.0

2.2

0.7

158

5.0

77

7

16

CCCCC(CC)CN

4.06E-02

2.7

2.1

1.6

126

39.8

40

8

19

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC=O

9.61E-07

8.6

3.5

0.8

3160

6.3

24

9

30

CCCCC(CC)CN(CC(CC)CCCC)CC(CCCC)CC=O

9.61E-07

8.6

3.5

0.8

3160

6.3

17

10

5

CCCC=C(CC)C(O)=O

2.71E-02

2.9

2.2

1.0

158

10.0

67

11

20

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC(O)=O

9.61E-07

5.7

4.2

0.9

15800

7.9

23

12

31

CCCCC(CC)CN(CC(CC)CCCC)CC(CCCC)CC(O)=O

9.61E-07

5.7

4.2

0.9

15800

7.9

16

13

6

CCCC(O)C(CC)C(O)=O

2.36E-02

1.4

1.3

0.6

20

4.0

66

14

21

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC=CC(O)=O

9.61E-07

7.0

4.5

2.3

31600

200.0

23

15

32

CCCCC(CC)CN(CC(CC)CCCC)CC(O)(CCCC)CC(O)=O

3.08E-02

4.2

3.1

1.2

1260

15.8

15

16

13

CC(O)=O

7.71E-06

0.1

1.0

0.4

10

2.5

100

17

7

CCCC(O)=C(CC)C(O)=O

1.57E-06

2.0

1.6

0.6

39

4.0

91

18

22

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC(O)CC(O)=O

9.61E-07

4.2

3.1

0.8

1260

6.3

22

19

33

CCCCC(CC)CN(CC(CC)CCCC)CC(=O)CCCC

5.41E-02

7.9

4.0

0.8

10000

6.3

4

20

8

CCCC(=O)C(CC)C(O)=O

2.05E-02

0.9

1.1

0.5

13

3.2

91

21

23

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC(=O)CC(O)=O

9.61E-07

3.6

2.7

0.8

501

6.3

22

22

34

CCCCC(CC)CN(CC(CC)CCCC)CC(=O)CCCCO

2.24E-03

6.5

4.5

0.8

31600

6.3

22

23

35

CCCCC(CC)CN(CC(CC)CCCCO)CC(=O)CCCC

4.48E-03

6.5

4.5

0.8

31600

6.3

22

24

36

CCCCC(CC)CN(CC(CCCC)CCO)CC(=O)CCCC

4.48E-03

6.5

4.5

0.8

31600

6.3

13

25

9

CCCC(O)=O

2.72E-06

1.1

1.2

0.5

158

3.2

100

26

24

CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC(O)=O

9.61E-07

4.7

3.5

0.8

3160

6.3

16

27

10

CC=CC(O)=O

2.72E-06

0.9

1.1

0.5

13

3.2

100

28

25

CCCCC(CC)CN(CC(CC)CCCC)CC(O)(CC)CC(O)=O

3.08E-02

3.2

2.4

0.9

251

7.9

14

29

11

CC(O)CC(O)=O

2.72E-06

-0.5

1.0

0.3

10

2.0

100

30

26

CCCCC(CC)CN(CC(CC)CCCC)CC(=O)CC

5.62E-02

7.0

4.5

0.8

31600

6.3

4

31

12

CC(=O)CC(O)=O

2.72E-06

-1.0

1.0

0.4

10

2.5

100

32

27

CCCCC(CC)CN(CC(CC)CCCCO)CC(=O)CC

4.56E-03

5.5

4.1

0.7

12600

5.0

23

33

28

CCCCC(CC)CN(CC(CCCC)CCO)CC(=O)CC

4.56E-03

5.5

4.1

0.7

12600

5.0

13

# BCF-estimate using CATALOGIC BFC base-line mode v.03.10 (OASIS CATALOGIC v5.13.1.156)) (input data: WS & log Kow: calculated by the model)

## Mitigating factors: acids, metabolism, phenols, molecular size, water solubility

(no, metabolite no, smiles, quantity, log Kow, BOD prediction: according to (Q)SAR model CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156))

(metabolites which are predicted at quantity >0.001 after 28 d are highlighted in grey and written in bold letters)

 

Persistence (“P/vP”):

In order to assess the biodegradation potential of the relevant degradation products, the (Q)SAR models CATALOGIC 301C v11.15 was applied.    

- CATALOGIC 301C v11.15 (OASIS Catalogic v5.13.1) predicted for the substance 33 metabolites, identifying 16 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). Five of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD). The other relevant metabolites were estimated to be not readily biodegradable (4 to 44% after 28 days, based on BOD). In conclusion, the majority of the predicted metabolites present in a concentration of ≥ 0.1% (equivalent to >=0.001 mol/mol parent) are estimated to be not readily biodegradable.

The degradation products of tris-2-ethylhexylamine (CAS-1860-26-0) which are predicted to be not readily biodegradable should be considered as potentially P/vP from a precautionary point of view, until further data become available.

Bioaccumulation (“B/vB”):

Eight of the relevant modelled degradation products of the substance were estimated to exhibit log Kow values of ≥ 4.5 (see Table 1), thereby fulfilling the screening criteria for bioaccumulation (B/vB) as laid down in Section 3.1 of REACH Annex XIII.

However, the BCF model (CATALOGIC v.5.13.1 BCF base-line model v03.10) calculated the BCF values for the 33 predicted metabolites, described above. The influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism were also considered by the model. Taking into account all mitigation factors the BCF values were reduced. Overall the BCF values calculated for all relevant metabolites range between 3.2 and 631 including all mitigation factors. Therefore, it can be concluded, that all (relevant) predicted metabolites are not expected to significantly accumulate.

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 fulfill both the P/vP and B/vB criteria, no information was collected on their toxicity properties.

Overall conclusion:

1.  Sufficient test data are available to assess the PBT/vPvB properties of the substance.

2.  Potentially relevant degradation products were modeled using (Q)SARmodel CATALOGIC 301C v11.15 and CATALOGIC 301F v5.13.1 – July 2018 (OASIS CATALOGIC v5.13.1.156):

2a. Based on modeled data relevant degradation products present in concentration of ≥ 0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥0.001 [mol/mol parent]) do neither fulfill the PBT criteria (not PBT) nor the vPvB criteria (not vPvB).

2b. However, 11 predicted relevant metabolites present in concentration of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥0.001 [mol/mol parent]) should be considered as potentially P/vP from a precautionary point of view.