Registration Dossier
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EC number: 264-438-6 | CAS number: 63738-22-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- KOWWIN v1.68
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Estimation of the partition coefficient using KOWWIN v1.68. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- KOWWIN v1.86 prediction for the partition coefficient.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - SMILES: C3OC3CN(CC4CO4)Cc1cccc(CN(CC5CO5)CC2CO2)c1
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.341
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance falls within the applicability domain of the model.
Reference
Table: KOWWIN results
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
10 |
-CH2- [aliphatic carbon] |
0.4911 |
4.911 |
Frag |
4 |
-CH [aliphatic carbon] |
0.3614 |
1.4456 |
Frag |
4 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-5.0264 |
Frag |
2 |
-N< [aliphatic attach] |
-1.8323 |
-3.6646 |
Frag |
6 |
Aromatic Carbon |
0.294 |
1.764 |
Const |
|
Equation Constant |
|
0.229 |
Log Kow = -0.3414
Description of key information
The log Kow of the test substance is calculated to be -0.3414 (KOWWIN v1.68 estimate)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.341
- at the temperature of:
- 25 °C
Additional information
The partition coefficient could not be determined experimentally, because the substance is unstable in water. Therefore, KOWWIN v1.68 data was generated on the test substance to estimate the log Kow. The QSAR model predicts that the log Kow is -0.3414. As the substance falls within the applicable domain of the model, this value is used for the chemical safety assessment.
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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