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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Description of key information

Does not significantly accumulate in organisms

Key value for chemical safety assessment

Additional information

Concerning the bioaccumulation potential of Hydrogenation products of 4-[(4-amino-3-methyl-phenyl)methyl]-2-methyl-aniline (CAS 6864-37-5, DMDC) a valid study was performed by NITE Japan (2002) according to OECD 305C (replaced); OECD 305-I (2012), with Cyprinus carpio as test species and using a flow-through procedure. This study was selected as key study. After 60 days, a max. BCF of < 60 was measured, indicating that the substance will not significantly bioaccumulate in organisms.

The experimental result is supported by calculated data (BASF SE, 2015, 2019). The BCF was calculated to be 15.29 L/kg; the substance is within the applicability domain of the estimation model (BCFBAF v3.01, submodel according to Meylan et al. 1997/1999; EPISuite v4.11). In addition, the BCF was calculated with the BCF baseline model v03.10 (Catalogic v5.13.1) to be 61.1 L/kg (log BCF = 1.79) without considering any mitigating factors. Metabolism, molecular size and water solubility had a mitigating effect on the bioaccumulation potential. The BCF was estimated to be 17.4 L/kg (log BCF = 1.24; BASF SE, 2019) if mitigating effects were considered. The substance was 100% within the applicability domain of the model.

Metabolites:

Metabolites (n = 128) from the degradation of 4,4'-methylenebis(2 -methylcyclohexanamine (CAS 6864 -37 -5) were predicted using the QSAR model Catalogic 301C v11.15. The metabolites are identified by the Smiles code. The table below also lists the estimated quantity of appearance from the degradationas well as the log Kow and the biodegradability (BOD prediction). The metabolites with a quantity of > 0.001 mol/mol parent 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 acording to the ECHA website was checked.

Based on the available informatio nit can be concluded that only three metabolites (metab. no. 2, 117, 123) have a log Kow > 3. In addition these substances are not readily biodegradable. However, as their predicted quantitiy is below 0.001 mol/mol parent, they are not relevant for the PBT assessment of the parent substance's metabolites.

37 of the 128 metabolites have a predicted quantity of > 0.001 mol/mol parent and are regarded as relevant for further assessment. 26 of these metabolites are not readily biodegradable, but all of these 37 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: QSAR prediction for CAS-#6864 -37 -5 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 are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.15 – July 2018 (OASIS CATALOGIC v5.13.156))

#

Metab.
No

Smiles

Name

Quantity
(mol/mol parent)

Log Kow

BOD pred. (% after 28 d)

PBT-Assessment:
ECHA (disseminated substances)

Parent

1

CC1CC(CC2CCC(N)C(C)C2)CCC1N

4,4'-Methylenebis(2-methylcyclohexanamine) (CAS 6864-37-5)

1.24E-01

2.30

39

not PBT/vPvB

1

2

CC1CC(CC2CCC(=O)C(C)C2)CCC1N

not identified

7.95E-06

3.60

56

not checked

2

3

CC1CC(CC2(O)CCC(=O)C(C)C2)CCC1N

not identified

7.95E-06

2.09

55

not checked

3

4

CC1CC(CC2(O)CCC(=O)OC(C)C2)CCC1N

not identified

8.82E-02

1.64

54

not identified

4

5

CC1CC(CC(O)(CCC(O)=O)CC(C)O)CCC1N

not identified

7.07E-06

-1.24

58

not checked

5

6

CC1CC(CC(O)(CC(C)O)C=CC(O)=O)CCC1N

not identified

7.07E-06

0.04

58

not checked

6

7

CC1CC(CC(O)(CC(C)O)C(O)CC(O)=O)CCC1N

not identified

7.07E-06

-2.78

57

not checked

7

8

CC1CC(CC(O)(CC(C)O)C(=O)CC(O)=O)CCC1N

not identified

7.07E-06

-2.37

57

not checked

8

9

CC1CC(CC(O)(CC(C)O)C(O)=O)CCC1N

not identified

2.17E-01

-1.91

50

not identified

9

10

CC1CC(CC(O)(CC(C)=O)C(O)=O)CCC1N

not identified

4.90E-06

-2.83

58

not checked

10

11

CC1CC(CC(O)(COC(C)=O)C(O)=O)CCC1N

not identified

5.44E-02

-2.22

56

not identified

11

12

CC1CC(CC(O)(CO)C(O)=O)CCC1N

not identified

4.35E-06

-1.62

52

not checked

12

13

CC1CC(CC(O)(C=O)C(O)=O)CCC1N

not identified

4.35E-06

-3.25

52

not checked

13

14

CC1CC(CC(O)(C(O)=O)C(O)=O)CCC1N

not identified

4.48E-02

-3.59

50

not identified

14

15

CC1CC(CC(=O)C(O)=O)CCC1N

not identified

3.91E-06

0.39

58

not checked

15

16

CC1CC(CC(O)=O)CCC1N

not identified

3.91E-06

-1.48

56

not checked

16

17

CC1CC(O)(CC(O)=O)CCC1N

not identified

1.25E-01

-2.98

54

not identified

17

18

CC1CC(=O)CCC1N

not identified

9.95E-02

0.00

49

not identified

18

19

CC1CC(=O)CCC1=O

not identified

1.66E-06

-0.51

77

not checked

19

20

CC1CC(=O)CCC(=O)O1

not identified

1.84E-02

0.85

76

not identified

20

21

CC=CC(=O)CCC(O)=O

not identified

1.47E-06

0.57

85

not checked

21

22

OC(=O)CCC(O)=O

Succinic acid (CAS 110-15-8)

1.52E-02

-0.75

90

not PBT/vPvB

22

23

CCC(O)=O

Propionic acid (CAS 79-09-4)

1.35E-06

0.58

100

not checked

23

26

CC=C

Propene (CAS 115-07-1)

1.47E-06

1.68

80

not checked

24

27

CC1CO1

Methyloxirane (CAS 75-56-9)

1.47E-06

0.37

77

not checked

25

28

CC(O)CO

1,2-Propanediol (CAS 57-55-6)

1.47E-06

-0.78

73

not checked

26

29

CC(O)C=O

not identified

1.47E-06

-1.21

73

not checked

27

30

CC(O)C(O)=O

D-lactic acid (CAS 10326-41-7)

4.73E-02

-0.65

68

not PBT/vPvB

28

31

CC=O

Acetaldehyd (CAS 75-07-0)

1.00E-06

-0.17

100

not checked

29

32

CC(O)=O

Acetic acid (CAS 64-19-7)

1.61E-05

0.09

100

not checked

30

34

CC1CC(CC2CCC(N)C(CO)C2)CCC1N

not identified

4.70E-07

2.64

48

not checked

31

35

CC1CC(CC2CCC(N)C(C=O)C2)CCC1N

not identified

4.70E-07

2.61

48

not checked

32

36

CC1CC(CC2CCC(N)C(C(O)=O)C2)CCC1N

not identified

6.61E-03

-0.34

46

not identified

33

37

CC1CC(CC2CCC(N)C(C(O)=O)C2)CCC1=O

not identified

2.02E-07

-0.84

57

not checked

34

38

CC1CC(O)(CC2CCC(N)C(C(O)=O)C2)CCC1=O

not identified

2.02E-07

-2.34

56

not checked

35

39

CC1CC(O)(CC2CCC(N)C(C(O)=O)C2)CCC(=O)O1

not identified

2.24E-03

-2.79

55

not identified

36

40

CC(O)CC(O)(CCC(O)=O)CC1CCC(N)C(C(O)=O)C1

not identified

1.79E-07

-3.06

62

not checked

37

41

CC(O)CC(O)(CC1CCC(N)C(C(O)=O)C1)C=CC(O)=O

not identified

1.79E-07

-3.28

62

not checked

38

42

CC(O)CC(O)(CC1CCC(N)C(C(O)=O)C1)C(O)CC(O)=O

not identified

1.79E-07

-4.60

61

not checked

39

43

CC(O)CC(O)(CC1CCC(N)C(C(O)=O)C1)C(=O)CC(O)=O

not identified

1.79E-07

-4.20

61

not checked

40

44

CC(O)CC(O)(CC1CCC(N)C(C(O)=O)C1)C(O)=O

not identified

5.51E-03

-3.74

55

not identified

41

45

CC(=O)CC(O)(CC1CCC(N)C(C(O)=O)C1)C(O)=O

not identified

1.24E-07

-4.65

60

not checked

42

46

CC(=O)OCC(O)(CC1CCC(N)C(C(O)=O)C1)C(O)=O

not identified

1.38E-03

-4.04

59

not identified

43

47

NC1CCC(CC(O)(CO)C(O)=O)CC1C(O)=O

not identified

1.11E-07

-3.44

57

not checked

44

48

NC1CCC(CC(O)(C=O)C(O)=O)CC1C(O)=O

not identified

1.11E-07

-5.08

57

not checked

45

49

NC1CCC(CC(O)(C(O)=O)C(O)=O)CC1C(O)=O

not identified

1.14E-03

-4.82

55

not identified

46

50

NC1CCC(CC(=O)C(O)=O)CC1C(O)=O

not identified

9.91E-08

-4.63

65

not checked

47

51

NC1CCC(CC(O)=O)CC1C(O)=O

not identified

9.91E-08

-3.30

64

not checked

48

52

NC1CCC(O)(CC(O)=O)CC1C(O)=O

not identified

3.18E-03

-4.81

62

not identified

49

53

NC1CCC(=O)CC1C(O)=O

not identified

2.53E-03

-4.44

45

not identified

50

54

OC(=O)C1CC(=O)CCC1=O

not identified

4.21E-13

-1.74

74

not checked

51

55

OC(=O)C1CC(=O)OCCC1=O

not identified

2.10E-03

-0.39

67

not identified

52

56

OC(=O)C1COC(=O)CCC1=O

not identified

2.10E-03

-0.39

78

not identified

53

57

CC1CC(CC2CCC(=O)C(C(O)=O)C2)CCC1N

not identified

2.64E-03

-0.84

62

not identified

54

58

CC1CC(CC(CCC(O)=O)CCC(O)=O)CCC1N

not identified

1.75E-12

-0.43

74

not checked

55

59

CC1CC(CC(CCC(O)=O)C=CC(O)=O)CCC1N

not identified

1.75E-07

-0.65

74

not checked

56

60

CC1CC(CC(CCC(O)=O)C(O)CC(O)=O)CCC1N

not identified

1.75E-07

-1.97

73

not checked

57

61

CC1CC(CC(CCC(O)=O)C(=O)CC(O)=O)CCC1N

not identified

1.75E-07

-2.48

73

not checked

58

62

CC1CC(CC(CCC(O)=O)C(O)=O)CCC1N

not identified

1.75E-07

-1.41

69

not checked

59

63

CC1CC(CC(C=CC(O)=O)C(O)=O)CCC1N

not identified

1.75E-07

-1.63

69

not checked

60

64

CC1CC(CC(C(O)CC(O)=O)C(O)=O)CCC1N

not identified

1.75E-07

-2.95

68

not checked

61

65

CC1CC(CC(C(=O)CC(O)=O)C(O)=O)CCC1N

not identified

1.75E-07

-3.46

68

not checked

62

66

CC1CC(CC(C(O)=O)C(O)=O)CCC1N

not identified

3.00E-04

-2.39

62

not checked

63

67

CC1CC(CCC(O)=O)CCC1N

not identified

1.72E-07

-0.99

59

not checked

64

68

CC1CC(C=CC(O)=O)CCC1N

not identified

1.72E-07

0.30

59

not checked

65

69

CC1CC(C(O)CC(O)=O)CCC1N

not identified

1.72E-07

-2.53

57

not checked

66

70

CC1CC(C(=O)CC(O)=O)CCC1N

not identified

1.72E-07

-3.04

57

not checked

67

71

CC1CC(C(O)=O)CCC1N

not identified

6.47E-03

-1.97

46

not identified

68

72

CC1CC(C(O)=O)CCC1=O

not identified

1.08E-07

0.72

77

not checked

69

73

CC1CC(O)(C(O)=O)CCC1=O

not identified

1.08E-07

-0.47

76

not checked

70

74

CC1CC(O)(C(O)=O)CCC(=O)O1

not identified

1.20E-03

-0.92

74

not identified

71

75

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

not identified

9.57E-08

-1.19

96

not checked

72

76

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

not identified

9.57E-08

-1.40

96

not checked

73

77

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

not identified

9.57E-08

-1.53

95

not checked

74

78

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

not identified

9.57E-08

-2.32

95

not checked

75

79

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

not identified

2.94E-03

-2.17

93

not identified

76

80

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

not identified

6.63E-03

-3.09

91

not identified

77

82

CC1CC(CC2CC(C)C(N)CC(=O)O2)CCC1N

not identified

6.36E-04

1.60

42

not checked

78

83

CC1CC(CC(O)CC(C)C(N)CC(O)=O)CCC1N

not identified

7.17E-04

-1.69

39

not checked

79

84

CC1CC(CC(O)CC(C)C(N)CC(O)=O)CCC1=O

not identified

2.19E-08

-2.19

56

not checked

80

85

CC(CC(O)CC1(O)CCC(=O)C(C)C1)C(N)CC(O)=O

not identified

2.19E-08

-3.29

55

not checked

81

86

CC(CC(O)CC1(O)CCC(=O)OC(C)C1)C(N)CC(O)=O

not identified

2.43E-04

-3.74

53

not checked

82

87

CC(CC(O)CC(O)(CCC(O)=O)CC(C)O)C(N)CC(O)=O

not identified

1.95E-03

-4.42

59

not identified

83

88

CC1CC(CC(O)CC(C)C(=O)CC(O)=O)CCC1N

not identified

2.19E-08

-2.19

48

not checked

84

89

CC1CC(CC(O)CC(C)C(O)=O)CCC1N

not identified

2.86E-04

-1.13

40

not checked

85

90

CC1CC(CC(O)C=C(C)C(O)=O)CCC1N

not identified

1.90E-03

0.29

44

not identified

86

91

CC1CC(CC2CCC(N)C(C)C(=O)O2)CCC1N

not identified

6.36E-04

1.60

33

not checked

87

92

CC1CC(CC(O)CCC(N)C(C)C(O)=O)CCC1N

not identified

6.66E-04

-1.69

34

not checked

88

93

CC1CC(CC(O)CCC(N)=C(C)C(O)=O)CCC1N

not identified

1.42E-03

-0.14

31

not identified

89

94

CC=C(N)CCC(O)CC1CCC(N)C(C)C1

not identified

1.13E-03

2.25

30

not identified

90

95

CC=C(N)CCC(O)CC1CCC(=O)C(C)C1

not identified

1.88E-03

1.74

46

not identified

91

96

CC1CC(CC2CCC(N)C(C)OC2=O)CCC1N

not identified

6.36E-04

1.60

29

not checked

92

97

CC1CC(CC(CCC(N)C(C)O)C(O)=O)CCC1N

not identified

1.56E-03

-1.69

30

not identified

93

98

CC1CC(CC(CCC(N)C(C)=O)C(O)=O)CCC1N

not identified

1.13E-03

-1.44

33

not identified

94

99

CC1CC(CCCCC(N)C(C)=O)CCC1N

not identified

3.38E-04

2.58

36

not checked

95

100

CC1CC(CCCCC(N)C(C)=O)CCC1=O

not identified

1.03E-03

2.08

51

not identified

96

101

CC1CC(CCCCC(=O)C(C)=O)CCC1N

not identified

1.03E-03

1.77

52

not identified

97

102

CC1CC(CC2CC(C)C(N)COC2=O)CCC1N

not identified

6.36E-04

1.60

35

not checked

98

103

CC1CC(CC(CC(C)C(N)CO)C(O)=O)CCC1N

not identified

1.63E-03

-1.69

38

not identified

99

104

CC(CCCC1CCC(N)C(C)C1)C(N)CO

not identified

4.87E-04

2.33

37

not checked

100

105

CC(CCCC1CCC(N)C(C)C1)C(=O)CO

not identified

1.49E-03

2.74

44

not identified

101

106

CC(CCCC1CCC(=O)C(C)C1)C(N)CO

not identified

1.49E-03

1.83

56

not identified

102

107

CC1CC(CC2CC(C)C(N)C(=O)OC2)CCC1N

not identified

8.07E-04

1.60

34

not checked

103

108

CC1CC(CC2CC(C)C(N)C(=O)OC2)CCC1=O

not identified

2.46E-08

1.10

50

not checked

104

109

CC1CC(CC2(O)CCC(=O)C(C)C2)COC(=O)C1N

not identified

2.46E-08

-0.41

48

not checked

105

110

CC1CC(CC2(O)CCC(=O)OC(C)C2)COC(=O)C1N

not identified

2.73E-04

-0.86

47

not checked

106

111

CC1CC(CC(O)(CCC(O)=O)CC(C)O)COC(=O)C1N

not identified

2.19E-08

-3.74

54

not checked

107

112

CC1CC(CC(O)(CC(C)O)C=CC(O)=O)COC(=O)C1N

not identified

2.19E-08

-2.46

54

not checked

108

113

CC1CC(CC(O)(CC(C)O)C(O)CC(O)=O)COC(=O)C1N

not identified

2.19E-08

-5.28

53

not checked

109

114

CC1CC(CC(O)(CC(C)O)C(=O)CC(O)=O)COC(=O)C1N

not identified

2.19E-08

-4.87

53

not checked

110

115

CC1CC(CC(O)(CC(C)O)C(O)=O)COC(=O)C1N

not identified

6.72E-04

-4.41

45

not checked

111

116

CC1CC(CC(O)(CC(C)=O)C(O)=O)COC(=O)C1N

not identified

1.52E-03

-5.33

55

not identified

112

117

CC1CC(CC2CC(C)C(=O)C(=O)OC2)CCC1N

not identified

2.73E-04

3.13

42

not checked

113

118

CC1CC(CC(CC(C)C(=O)C(O)=O)CO)CCC1N

not identified

2.19E-08

1.23

42

not checked

114

119

CC1CC(CC(CC(C)C(=O)C(O)=O)C=O)CCC1N

not identified

2.19E-08

1.21

42

not checked

115

120

CC1CC(CC(CC(C)C(=O)C(O)=O)C(O)=O)CCC1N

not identified

2.25E-04

-2.32

40

not checked

116

121

CC(CCCC1CCC(N)C(C)C1)C(=O)C(O)=O

not identified

9.82E-04

2.28

43

not checked

117

122

CC1CC(CC(CC(C)C=O)C(O)=O)CCC1N

not identified

9.82E-04

-0.66

55

not checked

118

123

CC1CC(CC2CC(C)C(N)OC(=O)C2)CCC1N

not identified

6.36E-04

3.35

40

not checked

119

124

CC1CC(CC(CC(C)C(N)O)CC(O)=O)CCC1N

not identified

5.09E-08

-1.69

43

not checked

120

125

CC1CC(CC(CC(C)C=O)CC(O)=O)CCC1N

not identified

5.09E-08

-0.17

43

not checked

121

126

CC1CC(CC(CC(C)C(O)=O)CC(O)=O)CCC1N

not identified

5.09E-08

-0.50

41

not checked

122

127

CC1CC(CC(O)(CC(C)C(O)=O)CC(O)=O)CCC1N

not identified

6.66E-04

-2.01

39

not checked

123

128

CC1CC(CC(O)(CC(O)=O)C=C(C)C(O)=O)CCC1N

not identified

5.79E-04

-2.09

47

not checked

124

129

CC1CC(CC(O)(CC(O)=O)C(O)C(C)C(O)=O)CCC1N

not identified

5.03E-04

-3.14

44

not checked

125

130

CC1CC(CC(O)(CC(O)=O)C(O)=C(C)C(O)=O)CCC1N

not identified

3.35E-08

-2.57

55

not checked

126

131

CC1CC(CC(O)(CC(O)=O)C(=O)C(C)C(O)=O)CCC1N

not identified

4.38E-04

-3.14

55

not checked

127

132

CC1CC(CC(O)(CC(O)=O)C(O)=O)CCC1N

not identified

9.33E-04

-2.79

50

not checked

128

133

CC1CC(CC(=O)CC(O)=O)CCC1N

not identified

1.98E-03

-2.55

64

not identified

(metabolites which are predicted at quantity >0.001 after 28 d 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))

Conclusion:

The parent (DMDC (CAS 6864 -37 -5) as well as its relevant metabolites are not expected to significantly accumulate in organisms.