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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculation of log Kow by calculation method recommended in EEC A.8 from experimentally derived solubility in pure solvents
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Principles of method if other than guideline:
The partition coefficient was estimated by measuring the solubility of the test substance in the pure solvents.
GLP compliance:
not specified
Type of method:
other: The partition coefficient was estimated by measuring the solubility of the test substance in the pure solvents.
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
> 5.7
Temp.:
22 °C
pH:
7
Remarks on result:
other: neutral pH is assumed for the calculation
Conclusions:
According to the experimental derived solubility in water and in n-octanol , the log Kow of the test substance is > 5.7.
Executive summary:

The log Kow of the test substance was calculated from experimentally derived solubility in water and in n-octanol. The log Kow is > 5.7.

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: no information available whether the calculation model is validated for the substance under investigation
Principles of method if other than guideline:
The n-octanol/water partition coefficient log Kow of imidazolium compounds, 2-(C17 and C17-unsatd. alkyl)-1-[2-(C18 and C18-unsatd. amido)ethyl]-4,5-dihydro-1-methyl, Me sulfates was calculated using EPIWIN v3.20, KOWWIN v1.67.
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
12.94
Temp.:
25 °C

A n-octanol/water partition coefficient log Kow=12.94 at 25°C was calculated using EPIWIN v3.20, KOWWIN v1.67. Due to missing information about the applicability of the calculation model in respect to the substance under investigation the result should be treated with care.

Conclusions:
The n-octanol/water partition coefficient log Kow of imidazolium compounds, 2-(C17 and C17-unsatd. alkyl)-1-[2-(C18 and C18-unsatd. amido)ethyl]-4,5-dihydro-1-methyl, Me sulfates was calculated using EPIWIN v3.20, KOWWIN v1.67. The calculation yielded a n-octanol/water partition coefficient log Kow=12.94 at 25°C. Due to missing information about the applicability of the calculation model in respect to the substance under investigation the result should be treated with care.

Description of key information

The log Kow of Oleic-acid based IQAC, DMS quaternised was calculated from experimentally derived solubility in water whereas the total solubility in n-octanol was not experimentally approved. Instead an arbitrarily value of >2000 mg/l for the solubility in n-octanol was choosen and thus an log Kow of > 5.7 was calculated. 

Key value for chemical safety assessment

Log Kow (Log Pow):
5.7
at the temperature of:
22 °C

Additional information

The log Kow of Oleic-acid based IQAC, DMS quaternised was calculated from experimentally derived solubility in water whereas the total solubility in n-octanol was not experimentally approved. Instead an arbitrarily value of >2000 mg/l for the solubility in n-octanol was choosen and thus an log Kow of > 5.7 was calculated.

According to the experience of the registrand, it is questionable whether a logKow can be experimentally determined at all for this substance having properties as self emulsifying, high affinity to charged surfaces and timely delay in reaching equilibrium from solutes.

A calculated log Kow by EPIWIN should not be used for the assessment, because Oleic-acid based IQAC, DMS quaternised is ionic. EPIWIN does not take into account the ionic structure of the substance.

According to a logKow deduced from the BCF value of 10.7 (see 4.3), the log Kow should be lower than 5.7. However correlation between log Kow and BCF is not linear for substances with high molecular weight. The database for the correlation between BCF and logKow doesn't contain sufficient substances containing quaternary structures. Therefore the lower limit of the n-octanol/water-partition coefficient (log Know = 5.7) was used for the assessment as a conservative approach.