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EC number: 221-508-0 | CAS number: 3126-80-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2016-09-29
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- OECD 107
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.01
- Temp.:
- 25 °C
- Remarks on result:
- other: pH-value not specified
- Conclusions:
- The octanol-water partition coefficient is 6.01
- Executive summary:
The octanol-water partition coefficient using OECD 107 method is 6.01 for the test substance.
Reference
Description of key information
The octanol-water partition coefficient using OECD 107 method is 6.01 for the test substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.01
- at the temperature of:
- 25 °C
Additional information
supporting information-QSARs
According to the KOWWIN model of EPI Suite software, partition coefficient is estimated to be Log Kow = 14.79
The estimated octanol-water partition coefficient using the Moriguchi LogP (MLogP) from VEGA is Log Pow = 7.7
The estimated octanol-water partition coefficient using the Ghose-Crippen-Viswanadhan LogP (ALogP) model from VEGA software is Log Pow = 13.32
The octanol-water partition coefficient estimated at 25°C and pH 7 using SPARC model is 12.09
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