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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
12 March 2015
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)
Deviations:
yes
Remarks:
Due to technical reasons, standards were injected separately instead of simultaneously
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
yes
Remarks:
Due to technical reasons, standards were injected separately instead of simultaneously
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.55
Temp.:
22.4 °C
Remarks on result:
other: Mean of 2 runs. Run 1: 3.55 (CI 3.43 - 3.68); Run 2: 3.55 (3.43 - 3.67)
Details on results:
An individual log Pow value of 3.55 ± 0.05 (95 % CI 3.43 to 3.68) was obtained with the first and of 3.55 ± 0.05 (95 % CI 3.43 to 3.67) was obtained with the second calibration. The individual values did not differ more than ± 0.1 log Pow units. Based on these data a mean log Pow value of 3.55 was derived.

No pH value was measured for the mobile phase, because it is neutral and the test item does not have functional groups which influence the pH value of the mobile phase.

Retention Times, Capacity Factors and Partition Coefficients of Test Item

Test Item

tR

(min)

K

log K

log Pow

Ist calibration

2ndcalibration

6.128

10.7

1.03

3.55 ± 0.05

3.43 to 3.68 (95 % CI)

 

3.55 ± 0.05

3.43 - 3.67 (95% CI)

 

6.124

10.6

1.03

Mean

6.126

10.7

1.03

3.55

tR: Retention time

K: Capacity factor test item

Pow: Partition Coefficient(n-octanol / water)

CI : Confidence Interval

The test was considered valid because:

 

• A signal-to-noise ratio > 3 was provided for NaNO3, reference and the test items.

• The value of log Pow derived from repeated measurements made under identical conditions

and using the same set of reference items fell within a range of ± 0.1 log units.

• The correlation coefficient r for the calibration curves was > 0.9.

• The column temperature during the measurement did not differ more than ± 1 °C

Conclusions:
The partition coefficient (log Pow) for 1,3-dimethyl-3-phenylbutyl acetate was determined to be 3.55 at 22.4 ºC using the HPLC method.
Executive summary:

The partition coefficient of the test item was determined using the HPLC method following OECD guideline 117 (2015). The study is considered reliable and relevant for use for this endpoint. The partition coefficient log Pow for 1,3-dimethyl-3-phenylbutyl acetate was determined to be 3.55 at 22.4 ºC.

Description of key information

The partition coefficient (log Pow) for 1,3-dimethyl-3-phenylbutyl acetate was determined to be 3.55 at 22.4 ºC. 

Key value for chemical safety assessment

Log Kow (Log Pow):
3.55
at the temperature of:
22.4 °C

Additional information

The partition coefficient of the test item was determined using the HPLC method following OECD guideline 117 (2015). The study is considered reliable and relevant for use for this endpoint.