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EC number: 614-590-8 | CAS number: 68552-19-2
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
Log Pow > 10 (QSAR models: VEGA / ALogP version 1.0.0 and EPI Suite / KOWWIN version 1.68)
Key value for chemical safety assessment
Additional information
Overall results
Table 1: For the five evaluated components of the substance, the Log Pow values as estimated by the VEGA/ALogP and EPI Suite/KOWWIN models are reported. When relevant, the two most similar substances identified by VEGA are also included (using their CAS number), together with their similarity degree with the target component, experimental Log Pow values and the predictions obtained by the QSAR models.
Evaluation of |
Molecule / CAS |
Similarity degree |
Experimental Log Pow |
VEGA / ALogP |
EPI Suite / KOWWIN |
C36dimers_2EH |
Target |
- |
n.a. |
18.65 |
22.012 |
|
|
|
|
|
|
2EH-C36FA-NPG-C36FA-2EH |
Target |
- |
n.a. |
31.99 |
38.3164 |
|
|
|
|
|
|
C54trimers_2EH |
Target |
- |
n.a. |
29.83 |
33.7226 |
|
|
|
|
|
|
C18:1_2EH |
Target |
- |
n.a. |
10.1 |
11.3799 |
1120-34-9 |
0.949 |
9.32 |
8.911 |
9.9801 |
|
20292-08-4 |
0.912 |
8.03 |
7.81 |
8.6483 |
|
|
|
|
|
|
|
C18:1_NPG |
Target |
- |
n.a. |
7.46 |
8.4042 |
1120-34-9 |
0.91 |
9.32 |
8.911 |
9.9801 |
|
112-62-9 |
0.897 |
7.45 |
7.086 |
8.0157 |
Discussion
The first three components are characterized by high molecular weight and long aliphatic carbon chains; these characteristics place them outside the applicability domain of both ALogP and KOWWIN models. The complete absence of structural analogues among the six most similar substances identified by VEGA within the models’ dataset (VEGA uses KOWWIN’s dataset to search for analogues) confirms the applicability domain incompliance. The obtained predictions cannot be used as specific values, it is however reasonable to estimate the components’ Log Pow to be > 10.
For the two smallest components (C28:1_2EH and C18:1_NPG), based on good models’ performances on the most similar substances, the predicted Log Pow values can be used. Component C18:1_2EH supports a final evaluation for the Log Pow of the whole substance to be > 10. Both models predicted a Log Pow < 10 for component C18:1_NPG; this does not however affect the evaluation obtained so far for the whole substance (Log Pow > 10) mainly due to the substance’s composition (see section 1.2 Composition).
Conclusion
Considering the results obtained for the target components and, when available, the similar substances, a Log Pow value > 10 can be considered as a reasonable estimation for the whole substance.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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