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EC number: 231-034-6 | CAS number: 7417-99-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: N1(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC4)cc3)cc2)CC1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.57
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 2.57 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 2.57 (EPI-Suite, EPA USA / KOWWIN v1.68).
Reference
KOWWIN predicted that the test substance has a log Kow of 2.57.
Description of key information
Key study. EPI-Suite, KOWWIN v1.68. The calculated value of the partition coefficient 1-octanol/water (log Kow) for the test substance is 2.57.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.57
Additional information
Key study: The partition coefficient 1-octanol/water (log Kow) of the test substance was determined by using EPI-Suite, KOWWIN v1.68. The calculated value was 2.57.
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