2-octyldodecyl 5-oxo-L-prolinate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From November 25, 2014 to March 27, 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:

no

GLP compliance:

not specified

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Batch no.: 192955/01
Appearance: liquid

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

6.97

Remarks on result:

other: temp. and pH: not specified

Details on results:

- Calibration
Six different reference substances were analyzed via HPLC and the corresponding retention times were determined. By relating the logarithm of the determined capacity factors (log k) to the corresponding log Pow values (known from literature), calibration equation was derived:
Calibration equation: y = 3.375x + 4.8465 (with x =log k and y= log Pow).
- Partition coefficient of the test substance:
The test substance eluted at 11.844 min. By applying the calibration equation partition coefficient was calculated.

Table 1: Partition coefficient of the reference substances

Reference Item	log Pow	Retention time tR [min]	Capacity factor k	log k
Urea		2.27 (t0)	-	-
4-Chlorophenol	2.4	2.559	0.127	-0.895
Ethyl benzoate	2.6	3.002	0.322	-0.492
Ethyl benzene	3.2	3.508	0.545	-0.263
n-Butyl benzene	4.6	4.321	0.903	-0.044
Bibenzyl	4.8	4.216	0.857	-0.067
Triphenylamine	5.7	4.809	1.119	0.049

 Capacity factors(k = (tR- t₀)/t₀)

Table 2: Measuredand calculated values of the test substance

Area (%)	Average Area (%)	Retentation Time tR (min)	Average tR (min)	Capacity Factor k	Log k
90.92 91.01 90.52 91.00	90.863	11.952 11.922 11.929 11.932	11.934	4.257	0.629

 

Conclusions:

Under the study conditions, the partition coefficient (log Pow) of the test substance was determined to be 6.97.

Executive summary:

A study was conducted to determine the partition coefficient of the test substance according to OECD Guideline 117. Preliminary tests showed that HPLC method was a suitable procedure to determine partition coefficient of the test substance. Six different reference substances were analyzed via HPLC and the corresponding retention times were determined. By relating the logarithm of the determined capacity factors (log k) to the corresponding log Pow values (known from literature), a calibration equation was derived. The test substance was dissolved in the mobile phase (953.7 mg and 946.2 mg, respectively in 25 mL of 95% methanol/5% water (V/V)) and analysed by HPLC method. The retention times of the reference substances ranged from 2.6 to 4.8 min and the test substance eluted at 11 .6 min. The partition coefficient of the test substance was calculated by extrapolation of the regression line. Under the study conditions, the log Pow of the test substance was determined to be 6.97 (Schwarzkopf, 2015).

Description of key information

The partition coefficient (log Pow) was determined according to OECD Guideline 117 (Schwarzkopf, 2015)

Key value for chemical safety assessment

Log Kow (Log Pow):

6.97