Registration Dossier
Registration Dossier
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EC number: 682-238-0 | CAS number: 1190931-27-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA guideline Chapter R.7a: Endpoint specific guidance Version 6.0
- Version / remarks:
- July 2017
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- no
- Remarks:
- The calculation method for surface active substance is described in OECD 107.
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- Pow
- Partition coefficient:
- > 15.79 - < 24.56
- Temp.:
- 20 °C
- Remarks on result:
- other: calculated
- Conclusions:
- The calculated Kow of cC6O4 results to be between 15.79 and 24.56 corresponding to a Log Kow between 1,20 and 1.39.
- Executive summary:
One experimental test conducted according to the OECD TG No.107 and EEC Directive 92/69, Section A.8 “ shake flask method” is available. That test reports a Log Kow = -0.38 at 22°C.
However cC6O4 is a surfactant and the shake flask method is not suitable for the measurement of the Kow of surface-active materials therefore the result is considered not reliable.
According to ECHA guideline Chapter R.7a: Endpoint specific guidance Version 6.0 (July 2017), a working approach for surfactants for the derivation of the Kow value is the comparison of measured solubilities in octanol and water. Moreover the guideline reports that, in particular, it would be prudent to take the critical micelle concentration in water (CMC) as a solubility limit, in order to avoid the artefact of unrealistically low Kow values.
Following the indications of the ECHA guideline Chapter R.7a: Endpoint specific guidance Version 6.0 (July 2017) the Kow of cC6O4 is therefore calculated by the comparison of the measured solubility in octanol (884 g/L , experimental value) and the CMC (determined to be between 36 and 56 g/L).
The calculated Kow of cC6O4 results to be between 15.79 and 24.56 corresponding to a Log Kow between 1,20 and 1.39.
Reference
The calculated Kow of cC6O4 results to be between 15.79 and 24.56 corresponding to a Log Kow between 1,20 and 1.39.
Description of key information
The Kow of cC6O4 is calculated by the comparison of the measured solubility in octanol and the CMC.
The calculated Kow of cC6O4 results to be between 15.79 and 24.56 corresponding to a Log Kow in the range of 1,20 - 1.39.
For modeling and risk assessmen purposes an average value Log Kow = 1.3 is considered.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.3
- at the temperature of:
- 20 °C
Additional information
One experimental test conducted according to the OECD TG No.107 and EEC Directive 92/69, Section A.8 “ shake flask method” is available. That test reports a Log Kow = -0.38 at 22°C.
However cC6O4 is a surfactant and the shake flask method is not suitable for the measurement of the Kow of surface-active materials therefore the result is considered not reliable.
According to ECHA guideline Chapter R.7a: Endpoint specific guidance Version 6.0 (July 2017), a working approach for surfactants for the derivation of the Kow value is the comparison of measured solubilities in octanol and water. Moreover the guideline reports that, in particular, it would be prudent to take the critical micelle concentration in water (CMC) as a solubility limit, in order to avoid the artefact of unrealistically low Kow values.
Following the indications of the ECHA guideline Chapter R.7a: Endpoint specific guidance Version 6.0 (July 2017) the Kow of cC6O4 is therefore calculated by the comparison of the measured solubility in octanol (884 g/L , experimental value) and the CMC (determined to be between 36 and 56 g/L).
The calculated Kow of cC6O4 results to be between 15.79 and 24.56 corresponding to a Log Kow of 1,20 - 1.39. For modeling and risk assessment purposes an average value Log Kow = 1.3 is considered.
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