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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
23.05.2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
The ECHA guidance suggests two possible tests for partition coefficient OECD107 (shake flask) and OECD117 (HPLC), however it suggests neither of these are appropriate for surface active substances. The only options presented in this scenario are individual solubility tests which are not possible. The only option in this scenario are calculations.
Qualifier:
according to guideline
Guideline:
other: Calculations
Version / remarks:
ACD/Labs (2015 Release, C10H41)
Deviations:
no
Principles of method if other than guideline:
Calculation with ACD/Labs (2015 Release, C10H41)
GLP compliance:
no
Other quality assurance:
other:
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 6.86 - <= 7.4
Temp.:
20 °C
pH:
ca. 6.8 - <= 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 7.05 - <= 7.49
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 14.45 - <= 15.23
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 15.51 - <= 16.29
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 13.77 - <= 14.39
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 14.84 - <= 15.46
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 15.9 - <= 16.52
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 21.76 - <= 22.46
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 22.82 - <= 23.52
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 23.88 - <= 24.58
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Key result
Type:
log Pow
Partition coefficient:
>= 24.95 - <= 25.65
Temp.:
20 °C
pH:
ca. 6.8 - ca. 7.2
Remarks on result:
not determinable
Remarks:
Calculated, because substance surface active
Details on results:
Partition coefficient calculations; calculated LogP from ACD/Labs (2015, release C10H41)

Description of key information

Partition coefficient calculations; calculated LogP from ACD/Labs (2015, release C10H41)

The ECHA guidance suggests two possible tests for partition coefficient OECD107 (shake flask) and OECD117 (HPLC), however it suggests neither of these are appropriate for surface active substances. The only options presented in this scenario are individual solubility tests which are not possible. The only option in this scenario are calculations.

Key value for chemical safety assessment

Log Kow (Log Pow):
16.9
at the temperature of:
20 °C

Additional information