Registration Dossier
Registration Dossier
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EC number: 288-927-9 | CAS number: 85940-40-5
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
As the substance is a uvcb the BCF values were calculated for representative components with three different QSAR tools - (1) Catalogic, (2) US EPA T.E.S.T. and (3) EPISuite. The following components have been taken into account:
| SMILES | BCF | QSAR model |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 7.43 | Catalogic |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 7.43 | Catalogic |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 7.43 | Catalogic |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 7.43 | Catalogic |
| CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 9.15 (BCF max) | Catalogic |
| CCCCCCCCCCCCCCCCCC1=NCCN1CCN(CCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 7.43 | Catalogic |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 5.54 | TEST |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 2.96 | TEST |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 1.65 | TEST |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 1.97 | TEST |
| CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 1.43 | TEST |
| CCCCCCCCCCCCCCCCCC1=NCCN1CCN(CCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 3.44 | TEST |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 3.16 | EPISuite |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 13 | EPISuite |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 3.16 | EPISuite |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 3.16 | EPISuite |
| CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 3.16 | EPISuite |
| CCCCCCCCCCCCCCCCCC1=NCCN1CCN(CCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 3.16 | EPISuite |
All QSAR estimations are clearly below a BCF of 100. For component no 5 Catalogic could not predict a corrected BCF value (with mitigating factors applied) therefore, the worst case BCF max is stated which is nevertheless clearly below 100.
Additionally, according to ECHA's Guidance on information requirements and chemical safety assessment, Chapter R.11: PBT Assessment, data on the average maximum diameter (Dmax aver) and the maximum molecular length (MML) of the main components have been taken into account. Regarding the average maximum diameter all the components clearly exceed the value of 1.7 nm stated in the above mentioned guidance document. For component no 5 Catalogic could not determine a value but it can be assumed that the Dmax aver is in a similar range than the structurally related components. Furthermore, all components exceed the MML value of 4.3 nm stated in the ECHA guidance document. For component no 5 a MML could not be calculated. However, as for the Dmax aver, it is assumed that the value is in a similar range as the structurally similar components. Both the Dmax aver and the MML can therefore be regarded as clear proof that the single components of the uvcb compound have a limited potential for uptake. It is therefore unlikely that the single components have a significant potential for bioaccumulation.
| SMILES | Dmax aver [nm] | MML [nm] |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 4.5 | 6.1 |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 4.5 | 6.2 |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 4.6 | 5.6 |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 4.6 | 6.3 |
| CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | no data | no data |
| CCCCCCCCCCCCCCCCCC1=NCCN1CCN(CCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 4.6 | 5.1 |
Regarding all available information in a weight of evidence approach, it is assumed that the uvcb substance does not have a significant potential to bioaccumulate.
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