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Registration Dossier
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EC number: 300-496-1 | CAS number: 93940-97-7
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 modified Isophoronediamine (CAS 93940 -97 -7) (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.
Assessment:
In accordance with column 2 of REACH Annex IX, the study need not be conducted since the substance has a log Kow ≤ 3. The substance modified Isophoronediamine (MIPDA, CAS 93940 -97 -7) has a measured log Kow of 2.0 (@ pH 6, 23°C, BASF SE 2017, report no. 17L00094).
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 (AD = Applicability Domain)
Model |
BCF [L/kg] |
In AD |
Restraints |
CAESAR v2.1.14 (VEGA v1.1.3) |
3 |
no |
- no similar compounds with known experimental value have been found - accuracy of prediction for similar molecules is not optimal - similar molecules have experimental values that disagree with predicted value - the maximum error in prediction of similar molecules has a moderate value considering experimental variability |
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): incl. mitigating factors |
3 |
no |
With regard to the structural domain, the test substance is not within the applicability domain of the model (20% of fragments not present in training set chemicals). |
Meylan v1.0.3 (VEGA v1.1.3) |
8 |
no |
- only moderately similar compounds with known experimental value have been found - similar molecules have experimental values that disagree with the predicted value -the maximum error in prediction of similar molecules has a moderate value, considering the experimental variability - reliability of logP value is not optimal |
BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
9.33 |
no |
- only moderately similar compounds with known experimental value have been found - accuracy of prediction for similar molecules is not optimal - some similar molecules have experimental values that disagree with the predicted value - the maximum error in prediction of similar molecules has a high value, considering the experimental variability |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) |
9.70 |
yes |
- |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation |
11.1 |
no |
- the substance ionizes at physiologically relevant pH - the number of occurrences of one fragment exceeded those of the training set data |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero |
11.6 |
no |
- the substance ionizes at physiologically relevant pH - the number of occurrences of one fragment exceeded those of the training set data |
US EPA T.E.S.T. v4.2.1: Bioaccumulation: Consensus method |
35.5 |
yes |
Based on the mean absolute errors of the models the confidence in the predicted results is low |
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): not considering mitigating factors |
40.2 |
no |
With regard to the structural domain, the test substance is not within the applicability domain of the model (20% of fragments not present in training set chemicals). |
Assessment of relevant metabolites:
CATALOGIC 301C v11.15 (OASIS Catalogic v5.13.1) was used to predicted the ready biodegradability of the substance as well as to predict potential metabolites. The substance was not completely within the applicability domain (100% parametric domain, 95% structural domain; 100% metabolic domain). The model predicted 129 metabolites, identifying 50 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). All metabolites have a log Kow ≤ 3. The log Kow of the relevant metabolites ranges from -4.19 to 2.86. In conclusion, all (relevant) predicted metabolites are not expected to significantly accumulate.
# |
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:
The applied estimation models predicted for MIPDA (CAS 93940 -97 -7) BCF values in a range between 3 L/kg (CAESAR v2.1.14 Bioaccumulation model (VEGA v1.1.3); substance not within AD; BCF-baseline model v02.09 (OASIS Catalogic v5.11.19), considering mitigating factors, substance not within AD) and 40.2 L/kg (BCF-baseline model v02.09 (OASIS Catalogic v5.11.19), without considering mitigating factors, substance not within AD).
Based on the available estimated data on the log Kow (log Kow = 2.0; @ pH 6, 23°C, BASF SE 2017, report no. 17L00094) and supported by a weight-of-evidence approach from calculated data, it can be concluded that significant accumulation of the parent and its predicted metabolites in organisms is not to be expected.
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