1,3-dimethyl-3-phenylbutyl acetate

Partition coefficient

Link to relevant study record(s)

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	2^ndcalibration
	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

t_R: Retention time

K: Capacity factor test item

P_ow: 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.