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Classification & Labelling & PBT assessment

PBT assessment

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PBT assessment: overall result

PBT status:
the substance is not PBT / vPvB
Justification:

Parent compound:

The substance is an UVCB substance. In accordance with Annex IX, Section 9.3.2 and Section 9.2.1.2 the assessment of bioaccumulation or bioconcentration and biodegradation of each constituent and impurity present in concentrations at or above 0.1% (w/w) must be performed. Since the substance is a complex mixture of isomers and homologues components no purity (% w/w) can be stated. Therefore, the corrected area-% values of constituents were determined by gas chromatography with FID. The evaluated area-% values were corrected with the content of water.

The following five main constituents which concentrations at or above 10 area % along with two constituents with the highest and the lowest molecular weight were analytically determined:

1.    Constituent 1 (CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)

2.    Constituent 2 (CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C)

3.    Constituent 3 (CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C)

4.    Constituent 4 (CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C)

5.    Constituent 5 (CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C)

6.    Constituent 6 (CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)COC(=O)C=C)

7.    Constituent 7 (CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C)

Constituent 2 and 3 were determined to have a concentration of 22.4 area %. Constituent 3, 4 and 5 were determined to have a concentration value of 19.9 area %. The constituent 1 has the lowest molecular weight of 296 g/mol and the concentration of 0.6 area %. The highest molecular weight was determined for the constituent 7 (547 g/mol) which concentration was at 2.9 area %.

The substance meets the criteria for classification as persistance (P) or very persistance (vP). As the substance is concluded to be not readily biodegradable (according to OECD criteria), it should be considered as potentially P/vP from a worst-case point of view.

However, the substance is not B/vB based on a estimated log Kow values for the main seven constituents. (BASF SE, 2019, IUCLID Ch. 4.7)).

In order to assess the bioaccumulation potential of the test substance, a WoE approach with several estimation models for each main constituent was conducted. Overall, considering all models applied constituents of the registration item are estimated to have BCF values range between 0.1 and 295 L/kg.

The substance is also not T since the lowest available chronic value is >> 0.01 mg/L and the substance holds no relevant classification.

 

PBT / vPvB – Assessment for modelled metabolites of Laromer PO 33F (EC 601-566-7):

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 Laromer PO 33F 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 405 metabolites identifying 152 metabolites (Table 1) 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-#42978-66-5 (TPGDA) 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%.

#

Smiles

Quantity [mol/mol parent]

log Kow

 

Constituent 1  

 

 

 

1

CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C (Parent)

0.088

2.9

39

2

CCC(COC(=O)C=C)(COC(=O)C=C)C(O)=O

0.220

1.7

29

3

CCC(CO)(COC(=O)C=C)C(O)=O

0.329

0.4

18

4

CCC(CO)(CO)C(O)=O

0.316

-0.6

0

5

OCCC(CO)(CO)C(O)=O

0.012

-2.0

0

6

C=CC(O)=O

0.004

0.4

1

7

CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C1CO1

0.017

2.6

37

8

OC(C(O)=O)C(O)=O

0.014

-2.5

90

9

C=CC(=O)OCC(CC(O)=O)(COC(=O)C=C)COC(=O)C=C

0.006

1.6

44

10

CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

0.002

2.4

42

11

CC(COC(=O)C=C)(COC(=O)C=C)C(O)=O

0.003

1.2

33

12

CC(CO)(COC(=O)C=C)C(O)=O

0.004

-0.1

21

13

CC(CO)(CO)C(O)=O

0.004

-1.1

0

 

Constituent 2

 

 

 

1

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C (Parent)

0.099

3.1

23

2

CCC(COC(C)COC(=O)C=C)(COC(C)C(O)=O)COC(=O)C=C

0.260

2.0

19

3

CCC(COCC)(COC(C)COC(=O)C=C)COC(=O)C=C

0.207

2.8

18

4

CCC(COCC)(COC(C)C(O)=O)COC(=O)C=C

0.110

1.7

15

5

CCC(COCC)(COCC)COC(=O)C=C

0.117

2.5

14

6

CCC(COCC)(COCC)C(O)=O

0.120

1.4

2

7

CCC(COCC)(COCCO)C(O)=O

0.002

-0.1

12

8

CCC(COCC)(COCC(O)=O)C(O)=O

0.002

-0.4

8

9

CCC(COC)(COCC)C(O)=O

0.002

0.9

11

10

CCC(CO)(COCC)C(O)=O

0.003

0.2

1

11

C=O

0.003

0.4

100

12

C=CC(O)=O

0.002

0.4

100

13

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C1CO1

0.006

2.8

33

14

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O

0.007

2.0

24

15

CCC(COC(C)COC(=O)C=C)(COC(C)C(O)=O)C(O)=O

0.014

0.3

18

16

CCC(COCC)(COC(C)COC(=O)C=C)C(O)=O

0.011

1.7

16

17

CCC(COCC)(COC(C)C(O)=O)C(O)=O

0.006

0.0

2

18

OC(C(O)=O)C(O)=O

0.016

-2.5

90

19

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C1CO1)COC(=O)C=C

0.013

2.8

26

20

CC(COC(=O)C=C)OCC(CC(O)=O)(COC(C)COC(=O)C=C)COC(=O)C=C

0.007

1.9

24

21

CC(COC(=O)C=C)OCC(C)(COC(C)COC(=O)C=C)COC(=O)C=C

0.002

2.7

25

22

CC(COC(=O)C=C)OCC(C)(COC(C)C(O)=O)COC(=O)C=C

0.004

1.5

21

23

CCOCC(C)(COC(C)COC(=O)C=C)COC(=O)C=C

0.003

2.3

20

24

CCOCC(C)(COC(C)C(O)=O)COC(=O)C=C

0.002

1.2

18

25

CCOCC(C)(COCC)COC(=O)C=C

0.002

2.0

17

26

CCOCC(C)(CO)COCC

0.002

0.7

7

 

Constituent 3

 

 

 

1

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C (Parent)

0.099

2.7

25

2

CCC(COCCOC(=O)C=C)(COC(C)C(O)=O)COC(=O)C=C

0.130

1.6

22

3

CCC(COCC)(COCCOC(=O)C=C)COC(=O)C=C

0.103

2.4

21

4

CCC(COCC)(COCC(O)=O)COC(=O)C=C

0.055

1.3

20

5

CCC(COC)(COCC)COC(=O)C=C

0.117

2.0

18

6

CCC(COC)(COCC)C(O)=O

0.038

0.9

11

7

CCC(CO)(COCC)C(O)=O

0.086

0.2

1

8

CCC(CO)(COC)C(O)=O

0.002

-0.3

13

9

CCC(COCC(O)=O)(COC(C)COC(=O)C=C)COC(=O)C=C

0.130

1.6

22

10

CCC(COC)(COC(C)COC(=O)C=C)COC(=O)C=C

0.103

2.3

20

11

CCC(COC)(COC(C)C(O)=O)COC(=O)C=C

0.055

1.2

21

12

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C1CO1

0.006

2.4

37

13

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O

0.007

1.6

27

14

CCC(COCCOC(=O)C=C)(COC(C)C(O)=O)C(O)=O

0.007

-0.1

23

15

CCC(COCC)(COCCOC(=O)C=C)C(O)=O

0.006

1.3

21

16

CCC(COCC)(COCC(O)=O)C(O)=O

0.003

-0.4

8

17

CCC(COCC(O)=O)(COC(C)COC(=O)C=C)C(O)=O

0.007

-0.1

22

18

CCC(COC)(COC(C)COC(=O)C=C)C(O)=O

0.005

1.2

27

19

CCC(CO)(COC(C)COC(=O)C=C)C(O)=O

0.004

0.5

19

20

CCC(CO)(COC(C)C(O)=O)C(O)=O

0.002

-1.2

1

21

OC(C(O)=O)C(O)=O

0.016

-2.5

90

22

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C1CO1)COC(=O)C=C

0.006

2.4

29

23

CCC(COCCOC(=O)C1CO1)(COC(C)COC(=O)C=C)COC(=O)C=C

0.006

2.4

29

24

CC(COC(=O)C=C)OCC(CC(O)=O)(COCCOC(=O)C=C)COC(=O)C=C

0.007

1.5

30

25

CC(COC(=O)C=C)OCC(C)(COCCOC(=O)C=C)COC(=O)C=C

0.002

2.2

33

26

CC(COC(=O)C=C)OCC(C)(COC(=O)C=C)C(O)=O

0.002

1.4

24

27

CC(C(O)=O)OCC(C)(COC(=O)C=C)C(O)=O

0.001

-0.3

20

28

CCOCC(C)(COC(=O)C=C)C(O)=O

0.002

1.1

19

29

CCOCC(C)(CO)C(O)=O

0.002

-0.3

4

30

CC(C(O)=O)OCC(C)(COCCOC(=O)C=C)COC(=O)C=C

0.002

1.1

30

31

CCOCC(C)(COCCOC(=O)C=C)COC(=O)C=C

0.002

1.9

31

 

Constituent 4

 

 

 

1

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C (Parent)

0.037

3.3

24

1

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)C(O)=O

 0.299

2.2

21

2

CCC(COCC)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

 0.089

3.0

21

3

CCC(COCC)(COC(C)COC(=O)C=C)COC(C)C(O)=O

 0.175

1.8

15

4

CCC(COCC)(COCC)COC(C)COC(=O)C=C

 0.139

2.7

14

5

CCC(COCC)(COCC)COC(C)C(O)=O

 0.074

1.5

2

6

CCC(COCC)(COCC)COCC

 0.140

2.4

2

7

CCC(COCC)(COCC)COCCO

 0.017

0.9

11

8

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C1CO1

 0.015

3.0

26

9

OC(C(O)=O)C(O)=O

 0.012

-2.5

90

10

CC(COC(=O)C=C)OCC(CC(O)=O)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

 0.005

2.1

25

11

CC(COC(=O)C=C)OCC(C)(COC(C)COC(=O)C=C)COC(C)C(O)=O

 0.003

1.7

22

12

CCOCC(C)(COC(C)COC(=O)C=C)COC(C)C(O)=O

 0.002

1.4

16

13

CCOCC(C)(COCC)COC(C)COC(=O)C=C

 0.004

2.2

16

 

Constituent 5

 

 

 

1

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C (Parent)

0.037

2.9

26

2

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)C(O)=O

0.199

1.7

24

3

CCC(COCC)(COCCOC(=O)C=C)COC(C)COC(=O)C=C

0.059

2.6

24

4

CCC(COCC)(COCCOC(=O)C=C)COC(C)C(O)=O

0.058

1.4

20

5

CCC(COCC)(COCC)COCCOC(=O)C=C

0.046

2.2

18

6

CCC(COCC)(COCC)COCC(O)=O

0.025

1.1

8

7

CCC(COC)(COCC)COCC

0.016

1.9

11

8

CCC(COCC)(COCC)C(O)=O

0.101

1.4

2

9

CCC(COCC)(COCCO)C(O)=O

0.008

-0.1

12

10

CCC(COCC)(COCC(O)=O)COC(C)COC(=O)C=C

0.058

1.4

20

11

CCC(COC)(COCC)COC(C)COC(=O)C=C

0.038

2.2

24

12

CCC(COCC)(COC(C)COC(=O)C=C)C(O)=O

0.064

1.7

16

13

CCC(COCC)(COC(C)C(O)=O)C(O)=O

0.034

0.0

2

14

CCC(COCC(O)=O)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.100

1.7

23

15

CCC(COC)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.065

2.5

28

16

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O

0.021

2.0

24

17

CCC(COC(C)COC(=O)C=C)(COC(C)C(O)=O)C(O)=O

0.040

0.3

18

18

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C1CO1

0.010

2.6

29

19

OC(C(O)=O)C(O)=O

0.012

-2.5

90

20

CCC(COCCOC(=O)C1CO1)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.005

2.6

29

21

CC(COC(=O)C=C)OCC(CC(O)=O)(COCCOC(=O)C=C)COC(C)COC(=O)C=C

0.005

1.6

31

22

CC(COC(=O)C=C)OCC(C)(COCCOC(=O)C=C)COC(C)C(O)=O

0.002

1.3

30

23

CCOCC(C)(COCC)COCCOC(=O)C=C

0.001

1.8

25

24

CCOCC(C)(COC(C)COC(=O)C=C)C=O

0.002

1.0

22

25

OCC(O)=O

0.002

-1.1

100

26

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.037

2.9

26

 

Constituent 6

 

 

 

1

CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)COC(=O)C=C (Parent)

0.037

2.5

28

2

CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)C(O)=O

0.100

1.3

27

3

CCC(COCC)(COCCOC(=O)C=C)COCCOC(=O)C=C

0.030

2.1

26

4

CCC(COCC)(COCCOC(=O)C=C)COCC(O)=O

0.058

1.0

24

5

CCC(COC)(COCC)COCCOC(=O)C=C

0.038

1.8

28

6

CCC(COCC)(COCCOC(=O)C=C)C(O)=O

0.064

1.3

21

7

CCC(COCC)(COCC(O)=O)C(O)=O

0.034

-0.4

8

8

CCC(COC)(COCC)C(O)=O

0.022

0.9

11

9

CCC(CO)(COCC)C(O)=O

0.073

0.2

1

10

CCC(CO)(COCCO)C(O)=O

0.003

-0.9

14

11

CCC(COCCOC(=O)C=C)(COCC(O)=O)COC(C)COC(=O)C=C

0.199

1.3

26

12

CCC(COC)(COCCOC(=O)C=C)COC(C)COC(=O)C=C

0.130

2.1

31

13

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)C(O)=O

0.041

1.6

27

14

CCC(COCCOC(=O)C=C)(COC(C)C(O)=O)C(O)=O

0.040

-0.1

23

15

CCC(COCC(O)=O)(COC(C)COC(=O)C=C)C(O)=O

0.040

-0.1

22

16

CCC(COC)(COC(C)COC(=O)C=C)C(O)=O

0.026

1.2

27

17

CCC(CO)(COC(C)COC(=O)C=C)C(O)=O

0.022

0.5

19

18

CCC(CO)(COC(C)C(O)=O)C(O)=O

0.012

-1.2

1

19

CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COC(C)COC(=O)C1CO1

0.005

2.2

31

20

OC(C(O)=O)C(O)=O

0.012

-2.5

90

21

CCC(COCCOC(=O)C=C)(COCCOC(=O)C1CO1)COC(C)COC(=O)C=C

0.010

2.2

31

22

CC(COC(=O)C=C)OCC(CC(O)=O)(COCCOC(=O)C=C)COCCOC(=O)C=C

0.005

1.2

39

23

CC(COC(C)COC(=O)C=C)C(O)=O

0.002

1.0

28

24

OCC(O)=O

0.002

-1.1

100

25

CCOCC(C)(COCCOC(=O)C=C)C(O)=O

0.002

0.8

31

26

CC(C(O)=O)OCC(C)(COCCOC(=O)C=C)COCCOC(=O)C=C

0.001

0.8

39

27

CCOCC(C)(COCCOC(=O)C=C)C=O

0.002

0.5

34

 

Constituent 7

 

 

 

1

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C (Parent)

0.099

2.7

19

2

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)C(O)=O)COC(=O)C=C

0.130

1.6

14

3

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COCC)COC(=O)C=C

0.103

2.4

14

4

CCC(COCCOCC(O)=O)(COC(C)COC(C)COCC)COC(=O)C=C

0.172

1.3

9

5

CCC(COCCOCC(O)=O)(COC(C)COC(C)COCC)C(O)=O

0.183

-0.4

2

6

CCC(COCCOCC(O)=O)(COC(C)COC(C)COCCO)C(O)=O

0.001

-1.9

12

7

CCC(COCCOCC(O)=O)(COC(C)COC(C)C(O)=O)C(O)=O

0.002

-1.4

1

8

CCC(COCCOCC(O)=O)(COC(C)COCC)C(O)=O

0.003

-0.6

1

9

CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C

0.152

1.6

13

10

CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)C(O)=O)COC(=O)C=C

0.081

-0.1

10

11

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C1CO1

0.006

2.4

26

12

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)C(O)=O

0.007

1.6

18

13

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)C(O)=O)C(O)=O

0.007

-0.1

12

14

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COCC)C(O)=O

0.006

1.3

11

15

CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)COC(=O)C=C)C(O)=O

0.008

-0.1

11

16

CCC(COCCOCC(O)=O)(COC(C)COC(C)COC(C)C(O)=O)C(O)=O

0.004

-1.2

1

17

OC(C(O)=O)C(O)=O

0.016

-2.5

90

18

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C1CO1)COC(=O)C=C

0.006

2.4

20

19

CCC(COCCOCCOC(=O)C1CO1)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C

0.006

2.4

21

20

CC(COC(C)COC(C)COC(=O)C=C)OCC(CC(O)=O)(COCCOCCOC(=O)C=C)COC(=O)C=C

0.003

1.5

19

21

CC(COC(C)COC(C)COC(=O)C=C)OCC(CC(O)=O)(COCCOCC(O)=O)COC(=O)C=C

0.003

-0.2

13

22

CC(COC(C)COC(C)C(O)=O)OCC(CC(O)=O)(COCCOCC(O)=O)COC(=O)C=C

0.002

-1.3

11

23

CCOCC(C)OCC(C)OCC(CC(O)=O)(COCCOCC(O)=O)COC(=O)C=C

0.004

-0.5

10

24

CCOCC(C)OCC(C)OCC(CC(O)=O)(COCCOCC(O)=O)C(O)=O

0.004

-0.3

2

25

CC(COC(C)COC(C)C(O)=O)OCC(CC(O)=O)(COCCOCCOC(=O)C=C)COC(=O)C=C

0.003

-0.2

15

26

CCOCC(C)OCC(C)OCC(CC(O)=O)(COCCOCCOC(=O)C=C)COC(=O)C=C

0.002

1.2

15

 metabolites which are predicted to be readily relevant for the assessment (>=0.001 mol/mol parent) are highlighted in grey and written in

bold letters)

(metabolite no: according to (Q)SAR model CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156))

Another estimation model CATALOGIC 301F v13.16 calculated 226 metabolites identifying 32 (Table 2) 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 2: QSAR prediction for CAS-#42978-66-5 (TPGDA) using CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156; metabolites with a quantity > 0.001 mol/mol parent after 28 d metabolite no: according to (Q)SAR model Catalogic v11.15 – July 2018 (OASIS CATALOGIC v5.13.156))

#

Smiles

Quantity [mol/mol parent]

log Kow

BOD (%)

Constituent 1

1

CCC(CO)(CO)CO

7.6E-01

0.2

14

2

CCC(C(O)=O)C(O)=O

9.1E-02

-0.3

77

3

CC(O)=O

9.1E-01

0.1

73

 

Constituent 2

 

 

 

1

CCC(CO)(COC(C)CO)COC(C)C(O)=O

7.6E-02

-0.3

62

2

CCC(CO)(COC(C)C(O)=O)C(O)=O

1.1E-01

-1.2

60

3

CCC(C(O)=O)C(O)=O

3.1E-01

-0.3

77

4

CC(O)=O

1.6E+00

0.1

73

5

CCC(CO)(COC(C)C(O)=O)COC(C)C(O)=O

4.4E-03

-1.1

65

 

Constituent 3

 

 

 

1

CCC(CO)(COCCO)COC(C)C(O)=O

1.1E-01

-0.71

66

2

CCC(C(O)=O)C(O)=O

3.4E-01

-0.34

77

3

CC(O)=O

1.4E+00

0.09

73

4

OC(=O)C(O)=O

1.7E-01

-1.74

81

 

Constituent 4

 

 

 

1

CCC(COC(C)CO)(COC(C)C(O)=O)COC(C)C(O)=O

1.3E-02

-0.9

66

2

CCC(COC(C)CO)(COC(C)C(O)=O)C(O)=O

1.1E-01

-1.1

63

3

CCC(COC(C)C(O)=O)(C(O)=O)C(O)=O

1.0E-01

-1.0

58

4

CCC(C(O)=O)C(O)=O

3.0E-01

-0.3

77

5

CC(O)=O

1.8E+00

0.1

73

 

Constituent 5

 

 

 

1

CCC(COCCO)(COC(C)C(O)=O)COC(C)C(O)=O

4.4E-03

-1.3

68

2

CCC(COCCO)(COC(C)C(O)=O)C(O)=O

1.1E-01

-1.5

66

3

CCC(C(O)=O)C(O)=O

3.1E-01

-0.3

77

4

CC(O)=O

1.6E+00

0.1

73

5

OC(=O)C(O)=O

1.5E-01

-1.7

81

6

CCC(COCCO)(COC(C)CO)COC(C)C(O)=O

7.6E-02

-0.6

67

 

Constituent 6

 

 

 

1

CCC(COCCO)(COCCO)COC(C)C(O)=O

1.1E-01

-1.0

70

2

CCC(C(O)=O)C(O)=O

3.4E-01

-0.3

77

3

CC(O)=O

1.4E+00

0.1

73

4

OC(=O)C(O)=O

3.4E-01

-1.7

81

5

CCC(COCCO)(COCCO)COC(C)C(O)=O

1.1E-01

-1.0

70

6

CCC(C(O)=O)C(O)=O

3.4E-01

-0.3

77

 

Constituent 7

 

 

 

1

CCC(CO)(COCCOCCO)COC(C)COC(C)COC(C)C(O)=O

1.1E-01

-0.7

61

2

CCC(CO)(COCCOCCO)COC(C)COC(C)C(O)=O

1.0E-01

-0.8

65

3

CCC(CO)(COCCOCCO)COC(C)C(O)=O

9.0E-02

-1.0

69

4

CCC(C(O)=O)C(O)=O

2.7E-01

-0.3

77

5

CC(O)=O

1.7E+00

0.1

73

6

OC(=O)C(O)=O

2.6E-01

-1.7

81

metabolites which are predicted to be readily relevant for the assessment (>=0.001 mol/mol parent) are written in

bold letters)

(metabolite no: according to (Q)SAR model CATALOGIC 301F v13.16 – July 2018 (OASIS CATALOGIC v5.13.1.156))

CATALOGIC BCF base-line model v03.10 (OASIS Catalogic v5.13.1) predicted 32 metabolites (Table 3), identifying these metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (equivalent to ≥ 0.001 mol/mol parent; for details see ‘Attached background material’ of the respective Endpoint Study Record).

Table 3.QSAR prediction for EC 601-566-7 using CATALOGIC BCF base-line model v03.10 – July 2018 (OASIS CATALOGIC v5.13.1; metabolites with a quantity > 0.001 mol/mol are highlighted by bold type;

#

Smiles

Quantity [mol/mol parent]

log Kow

BCF (max)

BCF (mitig. factors)

Constituent 1

[L/kg]

[L/kg}

1

CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C (Parent)

2.2E-08

2.9

146

4.7

2

CCC(CO)(COC(=O)C=C)COC(=O)C=C

0.95

1.5

22

3.7

3

C=CC(O)=O

0.95

0.4

11

3.2

4

C=CC(=O)OCC(CCO)(COC(=O)C=C)COC(=O)C=C

0.05

1.4

20

3.9

 

Constituent 2

 

 

 

 

1

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C (Parent)

2.2E-08

3.1

233

4.8

2

CCC(CO)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.32

1.8

31

3.7

3

C=CC(O)=O

0.95

0.4

11

3.2

4

CCC(COC(C)CO)(COC(C)COC(=O)C=C)COC(=O)C=C

0.63

1.8

31

3.7

5

CC(COC(=O)C=C)OCC(CCO)(COC(C)COC(=O)C=C)COC(=O)C=C

0.05

1.7

27

4.0

 

Constituent 3

 

 

 

 

1

CCC(COCCOC(=O)C=C)(COC(C)COC(=O)C=C)COC(=O)C=C (Parent)

2.2E-08

2.7

118

4.6

2

CCC(CO)(COCCOC(=O)C=C)COC(C)COC(=O)C=C

0.3

1.4

20

3.5

3

C=CC(O)=O

0.9

0.4

11

3.2

4

CCC(COCCOC(=O)C=C)(COC(C)CO)COC(=O)C=C

0.3

1.4

20

3.5

5

CCC(COCCO)(COC(C)COC(=O)C=C)COC(=O)C=C

0.3

1.4

20

3.5

6

CC(COC(=O)C=C)OCC(CCO)(COCCOC(=O)C=C)COC(=O)C=C

0.1

1.3

18

3.8

 

Constituent 4

 

 

 

 

1

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C (Parent)

2.2E-08

3.3

295

4.8

2

CCC(COC(C)CO)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.9

1.9

37

3.7

3

C=CC(O)=O

0.9

0.4

11

3.2

4

CC(COC(=O)C=C)OCC(CCO)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.1

1.8

32

4.0

 

Constituent 5

 

 

 

 

1

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C (Parent)

2.2E-08

3.3

149

4.6

2

CCC(COC(C)CO)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.9

1.9

23

3.5

3

C=CC(O)=O

0.9

0.4

11

3.2

4

CC(COC(=O)C=C)OCC(CCO)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.1

1.8

23

3.5

5

CC(COC(=O)C=C)OCC(CCO)(COCCOC(=O)C=C)COC(C)COC(=O)C=C

0.1

1.4

20

3.8

 

Constituent 6

 

 

 

 

1

CCC(COC(C)COC(=O)C=C)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C (Parent)

2.2E-08

3.3

149

4.6

2

CCC(COC(C)CO)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.9

1.9

23

3.5

3

C=CC(O)=O

0.9

0.4

11

3.2

4

CC(COC(=O)C=C)OCC(CCO)(COC(C)COC(=O)C=C)COC(C)COC(=O)C=C

0.1

1.8

23

3.5

5

CC(COC(=O)C=C)OCC(CCO)(COCCOC(=O)C=C)COC(C)COC(=O)C=C

0.1

1.4

20

3.8

 

Constituent 7

 

 

 

 

1

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C (Parent)

2.2E-08

2.7

121

4.5

2

CCC(CO)(COCCOCCOC(=O)C=C)COC(C)COC(C)COC(C)COC(=O)C=C

0.3

1.4

20

3.5

3

C=CC(O)=O

0.9

0.4

11

3.2

4

CCC(COCCOCCOC(=O)C=C)(COC(C)COC(C)COC(C)CO)COC(=O)C=C

0.3

1.4

20

3.5

5

CCC(COCCOCCO)(COC(C)COC(C)COC(C)COC(=O)C=C)COC(=O)C=C

0.3

1.4

20

3.5

6

CC(COC(C)COC(C)COC(=O)C=C)OCC(CCO)(COCCOCCOC(=O)C=C)COC(=O)C=C

0.1

1.3

18

3.7

 

Persistence (“P/vP”):

In order to assess the biodegradation potential of the relevant degradation products, the (Q)SAR models CATALOGIC 301C v11.15, CATALOGIC 301F v5.13.1 July 2018 (OASIS CATALOGIC v5.13.1.156), were applied.    

- CATALOGIC 301C v11.15 (OASIS Catalogic v5.13.1) predicted for the constituents 405 metabolites, identifying 152 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). Eleven 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 (0 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.

- CATALOGIC 301F v13.16 (OASIS Catalogic v5.13.1) predicted for the constituents 226 metabolites, identifying 32 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). Thirty of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD).

In conclusion, the majority of the predicted metabolites present in concentration of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: 0.001 [mol/mol parent]) are estimated to be not readily biodegradable.

The degradation products of the substance 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”):

CATALOGIC BCF base-line model v03.10 (OASIS Catalogic v5.13.1) predicted 32 metabolites, identifying all of them as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (equivalent to ≥ 0.001 mol/mol parent; for details see ‘Attached background material’ of the respective Endpoint Study Record). All modelled degradation products of the test substances were estimated not to exhibit log Kow values of 4.5 (see Table 3). Therefore, based on the available calculated log Kow value the predicted metabolites are not considered as ‘’B’’ or ‘’vB’’, according to screening criterion for bioaccumulation (B/vB). The calculated log BCF values for the predicted metabolites range from 3.2 to 37. Thus, they are clearly under 2000, thereby not fulfilling 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 fulfill at the same time both the P/vP and B/vB criteria , no information was collected on their individual toxicological properties. However, data generated for the entire registration item demonstrate that the UVCB does not fulfill the T criterion.

Overall conclusion:

1.  Sufficient 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 , CATALOGIC 301F v5.13.1 – July 2018 and CATALOGIC 301 BCF baseline v03.10 (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, ten 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.