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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2016-02-23 to 2016-02-23
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
yes
Remarks:
Standards were injected seperately
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
440/2008
Principles of method if other than guideline:
The test is done according to OECD criteria.
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2
Temp.:
23.1 °C
Remarks on result:
other: Calculated as mean of 2 injections and 2 calibrations
Details on results:
Calculations log Pow:
1. Calculation capacity factor k as difference in retention times at t1 and t0, divided by the retention time at t0.
2. Linear regression log Pow = a log k + b, with a slope and and b the y-intercept of the calibration.

Results:
1st calibration: log Pow = 2.00 +/- 0.02
2nd calibration: low Pow = 1.99 +/- 0.02
Log Pow = mean of two individual log Pow values derived using the first and second calibration = 2.00

- Mean void time: 0.560 min

- Calibration:

Both calibrations have R > 0.99, as assessed by linear regression

1st calibration 2nd calibration
Reference item  log Pow retention time (min) k log k retention time (min) k log k
2-butanone 0.3 1.55 1.77 0.248 1.553 1.77 0.248
Aetanilide 1 2.175 2.89 0.461 2.184 2.9 0.462
Benzonitrile 1.6 3.669 5.56 0.745 3.689 5.59 0.747
Nitrobenzene 1.9 6.13 9.95 0.998 6.177 10 1.000
Methyl benzene 2.1 8.27 13.8 1.140 8.317 13.9 1.143
Toluene 2.7 17.946 31.1 1.493 18.064 31.3 1.496
Ethylbenzene 3.2 34.588 60.8 1.784 34.745 61.1 1.786

Values for 2-butanone were disregarded because they were determined to be outlier.

Conclusions:
The octanol-water partition coefficient, log Pow, of the test is 2.00 at 23.1°C.
Executive summary:

The octanol-partition coefficient, log Pow, of the test item was determined according to the HPLC method, OECD 117. The calibration was prepared using 6 reference substances. The validity criteria were met. The log Pow of the test substance was calculated as mean of 2 injections and using 2 set of calibrations. The log Pow was determined to be 2.00 at 23.1°C.

Description of key information

The octanol-water partition coefficient, log Pow, of the test is 2.00 at 23.1°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
2
at the temperature of:
23.1 °C

Additional information

The octanol-partition coefficient, log Pow, of the test item was determined according to the HPLC method, OECD 117. The calibration was prepared using 6 reference substances. The validity criteria were met. The log Pow of the test substance was determined to be 2.00 at 23.1°C.