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Environmental fate & pathways

Biodegradation in water: screening tests

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Description of key information

The test substance is poorly biodegradable (not readily biodegradable according to OECD criteria).

Key value for chemical safety assessment

Additional information

Parent compound:

To assess the biodegradation potential of modified Isophoronediamine (MIPDA, CAS 93940-97-7), a GLP-study was conducted according to OECD guideline 301F (ready biodegradability test). Municipal non-adapted activated sludge was used as inoculum (BASF AG, 2005, report no. 26G0405/053156). After 28 days, the O2-consumption and DOC removal were below 10%. Therefore, the substance is considered to be poorly biodegradable (not readily biodegradable according to OECD criteria).

Further experimental data are not available.

The result is supported by the model CATALOGIC 301C v11.15 (OASIS Catalogic v5.13.1). The model predicted that the substance would be degraded to 23% after 28 d based on oxygen consumption (BASF SE, 2019). The substance was not completely within the applicability domain (100% parametric domain, 95% structural domain; 100% metabolic domain). However, the model was used mainly to predict potential metabolites of MIPDA.

Metabolites:

CATALOGIC 301C v11.15 (OASIS Catalogic v5.13.1) predicted 129 metabolites, identifying 50 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 (0 to 56% 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.

#

Meta-

bolite

(no)

Smiles

Quantity

(mol/mol

parent)

Log Kow

BOD

prediction

(% after

28 d)

parent

1

CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C1

1.16E-01

1.86

23

1

23

N#CCC=O

1.31E-02

-1.01

70

2

26

NCCC#N

2.45E-01

-1.13

47

3

3

CC1(C)CC(=O)CC(C)(CNCCC#N)C1

6.91E-04

1.38

24

4

2

CC1(C)CC(N)CC(C)(CNCCC#N)C1

1.46E-01

1.88

16

5

37

CC1(CO)CC(NCCC#N)CC(C)(CNCCC#N)C1

4.52E-07

0.40

30

6

55

CC1(C)CC(NCCC#N)CC(CNCCC#N)(CO)C1

2.26E-07

0.40

30

7

76

CC1(C)CC(NCCC#N)CC(C)(CNCCC(O)=O)C1

3.08E-03

-1.11

23

8

82

CC1(C)CC(NCCC(O)=O)CC(C)(CNCCC#N)C1

3.08E-03

-1.11

25

9

87

CC1(C)CC(NCCC#N)CC(C)(CNCCC(N)=O)C1

2.02E-03

0.84

22

10

88

CC1(C)CC(NCCC(N)=O)CC(C)(CNCCC#N)C1

2.02E-03

0.84

23

11

89

CC1(C)CC(NCCC#N)CC(C)(C(O)NCCC#N)C1

3.89E-04

0.32

23

12

94

CC1(C)CC(NCCC#N)CC(C)(CNC(O)CC#N)C1

2.76E-06

0.32

32

13

100

CC1(C)CC(C)(CNCCC#N)CC(O)(NCCC#N)C1

1.04E-03

1.06

20

14

102

CC1(C)CC(NC(O)CC#N)CC(C)(CNCCC#N)C1

2.76E-06

0.32

26

15

103

CC1(C)CC(NCCC#N)OC(=O)C(C)(CNCCC#N)C1

3.06E-04

1.11

29

16

106

CC1(C)CC(C)(CNCCC#N)CC(NCCC#N)OC1=O

3.06E-04

1.11

28

17

109

CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C(=O)O1

3.06E-04

-0.64

47

18

115

CC1(C)CC(C)(CNCCC#N)CC(NCCC#N)C(=O)O1

3.89E-04

-0.64

26

19

122

CC1(C)CC(NCCC#N)C(=O)OC(C)(CNCCC#N)C1

3.89E-04

-0.64

26

20

128

CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)OC1=O

3.06E-04

-0.64

35

21

24

N#CCC(O)=O

3.60E-01

-0.76

65

22

4

CC1(C)CC(=O)OCC(C)(CNCCC#N)C1

3.82E-02

0.93

23

23

27

CC1(C)CC(C)(CNCCC#N)CC(=O)OC1

3.82E-02

0.93

20

24

38

CC1(C=O)CC(NCCC#N)CC(C)(CNCCC#N)C1

4.52E-07

0.37

30

25

56

CC1(C)CC(NCCC#N)CC(CNCCC#N)(C=O)C1

2.26E-07

0.37

30

26

77

CCNCC1(C)CC(NCCC#N)CC(C)(C)C1

9.19E-04

2.84

25

27

83

CCNC1CC(C)(C)CC(C)(CNCCC#N)C1

9.19E-04

2.84

25

28

91

CC1(C)CC(=O)CC(C)(C(O)NCCC#N)C1

7.41E-04

-0.16

22

29

90

CC1(C)CC(N)CC(C)(C(O)NCCC#N)C1

4.45E-04

0.34

15

30

95

CC1(C)CC(NCCC#N)CC(C)(CN)C1

3.88E-04

1.88

24

31

101

CC1(C)CC(C)(CNCCC#N)CC(N)(O)C1

1.72E-08

1.08

24

32

104

CC(C)(CC(O)NCCC#N)CC(C)(CNCCC#N)C(O)=O

2.45E-06

-3.93

31

33

107

CC(C)(CC(C)(CC(O)NCCC#N)CNCCC#N)C(O)=O

2.45E-06

-3.93

27

34

110

CC(C)(O)CC(CC(C)(CNCCC#N)C(O)=O)NCCC#N

4.86E-05

-3.93

43

35

117

CC1(C)CC(C)(CNCCC#N)CC(=O)C(=O)O1

8.72E-04

0.91

24

36

116

CC1(C)CC(C)(CNCCC#N)CC(N)C(=O)O1

4.45E-04

-0.62

20

37

124

CC1(C)CC(=O)C(=O)OC(C)(CNCCC#N)C1

8.72E-04

0.91

22

38

123

CC1(C)CC(N)C(=O)OC(C)(CNCCC#N)C1

4.45E-04

-0.62

21

39

129

CC(C)(CC(CC(C)(O)CNCCC#N)NCCC#N)C(O)=O

4.86E-05

-3.93

33

40

25

OC(=O)CC(O)=O

1.56E-02

-1.25

100

41

5

CC(C)(CC(O)=O)CC(C)(CNCCC#N)CO

2.77E-06

-2.36

31

42

28

CC(C)(CC(C)(CC(O)=O)CNCCC#N)CO

2.77E-06

-2.36

20

43

39

CC1(C(O)=O)CC(NCCC#N)CC(C)(CNCCC#N)C1

6.37E-03

-2.58

28

44

57

CC1(C)CC(NCCC#N)CC(CNCCC#N)(C(O)=O)C1

3.18E-03

-2.58

28

45

79

CCNCC1(C)CC(=O)CC(C)(C)C1

6.91E-04

2.35

25

46

78

CCNCC1(C)CC(N)CC(C)(C)C1

1.05E-03

2.86

17

47

85

CC=O

6.91E-04

-0.17

100

48

84

CCN

1.05E-03

-0.15

63

49

92

CC1(C)CC(=O)OCC(C)(C(O)NCCC#N)C1

5.93E-04

-0.61

24

50

93

CC1(C)CC(C)(C(O)NCCC#N)CC(=O)OC1

5.93E-04

-0.61

16

51

97

CC1(C)CC(=O)CC(C)(CN)C1

7.40E-04

1.40

18

52

96

CC1(C)CC(N)CC(C)(CN)C1

4.44E-04

1.90

15

53

105

CC(C)(CC=O)CC(C)(CNCCC#N)C(O)=O

2.45E-08

-2.39

31

54

108

CC(C)(CC(C)(CC=O)CNCCC#N)C(O)=O

2.45E-08

-2.39

20

55

111

CC(C)(O)CC(N)CC(C)(CNCCC#N)C(O)=O

6.01E-04

-3.91

42

56

112

CC(C)(O)CC(=O)CC(C)(CNCCC#N)C(O)=O

6.01E-04

-4.41

49

57

113

CC(C)(O)CC(CC(C)(CN)C(O)=O)NCCC#N

6.01E-04

-3.91

40

58

114

CC(C)(O)CC(CC(C)(C=O)C(O)=O)NCCC#N

6.01E-04

-3.93

48

59

118

CC(C)(O)CC(C)(CC(=O)C(O)=O)CNCCC#N

1.05E-08

-0.98

25

60

125

CC(C)(CC(=O)C(O)=O)CC(C)(O)CNCCC#N

1.05E-08

-0.98

31

61

130

CC(C)(CC(N)CC(C)(O)CNCCC#N)C(O)=O

6.01E-04

-3.91

30

62

131

CC(C)(CC(=O)CC(C)(O)CNCCC#N)C(O)=O

6.01E-04

-4.41

32

63

132

CC(C)(CC(CC(C)(O)CN)NCCC#N)C(O)=O

6.01E-04

-3.91

28

64

133

CC(C)(CC(CC(C)(O)C=O)NCCC#N)C(O)=O

6.01E-04

-3.93

37

65

7

CC(C)(CC(O)=O)CC(C)(CNCCC#N)C(O)=O

8.95E-02

-2.72

29

66

6

CC(C)(CC(O)=O)CC(C)(CNCCC#N)C=O

2.77E-06

-2.39

31

67

30

CC(C)(CC(C)(CC(O)=O)CNCCC#N)C(O)=O

3.93E-02

-2.72

18

68

29

CC(C)(CC(C)(CC(O)=O)CNCCC#N)C=O

2.77E-06

-2.39

20

69

41

CC1(C(O)=O)CC(=O)CC(C)(CNCCC#N)C1

3.16E-12

-3.06

31

70

40

CC1(C(O)=O)CC(N)CC(C)(CNCCC#N)C1

7.29E-03

-2.56

21

71

59

CC1(C)CC(=O)CC(CNCCC#N)(C(O)=O)C1

1.58E-12

-3.06

31

72

58

CC1(C)CC(N)CC(CNCCC#N)(C(O)=O)C1

3.65E-03

-2.56

21

73

80

CCNCC1(C)CC(=O)OCC(C)(C)C1

1.93E-03

1.90

22

74

81

CCNCC1(C)CC(C)(C)CC(=O)OC1

1.93E-03

1.90

25

75

86

CC(O)=O

3.86E-08

0.09

100

76

98

CC1(C)CC(=O)OCC(C)(CN)C1

5.92E-04

0.95

17

77

99

CC1(C)CC(C)(CN)CC(=O)OC1

5.92E-04

0.95

13

78

119

CC(C)(O)CC(C)(CC(O)=O)CNCCC#N

1.48E-04

-2.85

22

79

126

CC(C)(CC(O)=O)CC(C)(O)CNCCC#N

3.38E-04

-2.85

28

80

8

CC(C)(C)CC(C)(CNCCC#N)C(O)=O

2.67E-02

-1.39

30

81

32

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

6.60E-04

0.48

5

82

31

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

4.50E-02

-2.70

6

83

42

CC1(C(O)=O)CC(=O)OCC(C)(CNCCC#N)C1

1.75E-03

-3.51

40

84

51

CC1(CNCCC#N)CC(=O)OCC(C)(C(O)=O)C1

1.75E-03

-3.51

20

85

60

CC1(C)CC(=O)OCC(CNCCC#N)(C(O)=O)C1

8.76E-04

-3.51

25

86

65

CC1(C)CC(CNCCC#N)(C(O)=O)CC(=O)OC1

8.76E-04

-3.51

34

87

120

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

4.53E-04

-2.83

12

88

121

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

4.53E-04

0.35

8

89

127

CC(C)(C)CC(C)(O)CNCCC#N

7.16E-04

1.09

29

90

10

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

7.16E-04

1.81

30

91

9

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

3.10E-02

-1.37

22

92

33

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

1.87E-01

0.73

0

93

43

CC(CC(O)=O)(CC(C)(CNCCC#N)CO)C(O)=O

1.40E-07

-4.19

44

94

52

CC(CC(O)=O)(CC(C)(CO)C(O)=O)CNCCC#N

1.98E-03

-4.19

19

95

61

CC(C)(CC(O)=O)CC(CNCCC#N)(CO)C(O)=O

2.25E-03

-4.19

35

96

66

CC(C)(CC(CC(O)=O)(CNCCC#N)C(O)=O)CO

7.02E-08

-4.19

37

97

34

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

1.44E-02

-0.73

0

98

44

CC(CC(O)=O)(CC(C)(CNCCC#N)C=O)C(O)=O

1.40E-07

-4.21

44

99

54

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

1.45E-03

-0.98

5

100

53

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

2.26E-03

-4.17

8

101

62

CC(C)(C)CC(CNCCC#N)(CO)C(O)=O

6.71E-04

-2.85

36

102

67

CC(C)(CC(CC(O)=O)(CNCCC#N)C(O)=O)C=O

7.02E-08

-4.21

37

103

11

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

1.31E-07

1.48

27

104

45

CC(CC(O)=O)(CC(C)(CNCCC#N)C(O)=O)C(O)=O

1.98E-03

-3.96

42

105

63

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

1.26E-03

-2.83

32

106

64

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

1.58E-03

0.35

44

107

68

CC(C)(CC(CC(O)=O)(CNCCC#N)C(O)=O)C(O)=O

9.88E-04

-3.96

34

108

12

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

1.71E-02

2.85

20

109

35

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

5.61E-04

-1.79

0

110

36

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

5.61E-04

-1.49

0

111

47

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

1.45E-03

-0.76

54

112

46

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

2.26E-03

-3.94

36

113

70

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

7.24E-04

-0.76

37

114

69

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

1.13E-03

-3.94

25

115

74

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

1.26E-09

0.01

42

116

13

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

1.49E-02

2.76

29

117

48

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

8.35E-12

-0.50

51

118

71

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

4.17E-12

-0.50

34

119

75

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

1.26E-03

1.38

40

120

14

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

1.30E-02

1.31

27

121

49

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

5.57E-03

0.28

34

122

50

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

2.78E-03

0.28

62

123

72

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

2.78E-03

0.28

29

124

73

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

1.39E-03

0.28

56

125

15

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

8.61E-07

1.88

41

126

16

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

1.13E-02

0.80

41

127

17

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

7.21E-02

1.45

0

128

19

CCC(O)=O

7.48E-07

0.58

100

129

18

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

2.76E-03

-0.02

0

 

Conclusion:

Summing up the available experimental and calculated data, MIPDA (CAS 93940-97-7a) is concluded to be not readily biodegradable from a precautionary point of view.