3-tert-butyladipic acid

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017-05-23 to 2017-10-28

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:

April 13, 2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

other: A. 24 Partition Coefficient (n-Octanol/Water), High Performance Liquid Chromatography (HPLC) Method

Version / remarks:

March 1, 2016

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Version / remarks:

August 1996

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Changzhou Sunlight Pharmaceutical Co., Ltd., China; 20160505 / 116727
- Expiration date of the lot/batch: May 2017
- Purity test date: 30.01.2017

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: at room temperature
- Stability under test conditions: stable

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

1.59

Temp.:

25 °C

Remarks on result:

other: pH value not given

Type:

Pow

Partition coefficient:

39

Temp.:

25 °C

Remarks on result:

other: pH value not given

Details on results:

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using seven reference items. The calibration range for log Pow was between 1 and 4.
The capacity factors (k) were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The equation of the curve fitted to the calibration points is as follows:
log k = 0.476* log Pow - 0.543 (Rsq = 0.94)
The log Pow was calculated with the help of the calibration equation.

Table: Measured and calculated data of the test substance

Test item	Retention time (min)	Log k	Log Pow	Pow	Repeatability log unit
		calculated
Test substance	4.62	0.214	1.59	39	0.006
	4.62	0.214	1.59	39
	4.63	0.216	1.59	39
	4.63	0.216	1.59	39
	4.64	0.217	1.60	40
	4.64	0.217	1.60	40
Mean	4.63	0.216	1.59	39	-
Conf. int. (95 %)	0.01	-	0.003	0.27	-
CV%	0.19	-	-	-	-

Conclusions:

A partition coefficient of 39 corresponding to a log Pow is 1.59 was determined for the test substance.

Executive summary:

The partition coeeficient was determined with high Performance liquid chromatography (HPLC) according to OECD guideline 117 and Eu method A. 24 (TOXICOOP, 2017). Eight reference substances ( Thiourea, 4-Methoxyphenol, 3-Nitrobenzoic acid, Trans-Cinnamic acid, 3-Methylbenzoic acid, 3-Chlorobenzoic acid, 4-Phenylphenol, 2,4,6-Trichlorophenol) were used in the study. The reference substances were dissolved in acetonitrile at ca. 1 mg/mL concentration level. These stock solutions were diluted with the mobile phase, resulting in the concentration of 10 μg/mL. The test item was dissolved in mobile phase at ca. 1 mg/mL concentration level.

Three series of the above reference solutions were measured with two parallel injections, each. Three series of the test item solution were measured with two parallel injections each. The retention times were determined. The three calibration series and three test item series were measured alternately.

For the determination of t0 (t0 = retention time of the unretarded component) three series of Thiourea solution were injected twice. A partition coefficient of 39 corresponding to a log Pow is 1.59 was determined for the test substance.

Description of key information

A partition coefficient of 39 corresponding to a log Pow is 1.59 was determined for the test substance.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.59

at the temperature of:

20 °C

Additional information

The partition coeeficient was determined with high Performance liquid chromatography (HPLC) according to OECD guideline 117 and Eu method A. 24 (TOXICOOP, 2017). Eight reference substances ( Thiourea, 4-Methoxyphenol, 3-Nitrobenzoic acid, Trans-Cinnamic acid, 3-Methylbenzoic acid, 3-Chlorobenzoic acid, 4-Phenylphenol, 2,4,6-Trichlorophenol) were used in the study. The reference substances were dissolved in acetonitrile at ca. 1 mg/mL concentration level. These stock solutions were diluted with the mobile phase, resulting in the concentration of 10 μg/mL. The test item was dissolved in mobile phase at ca. 1 mg/mL concentration level.

Three series of the above reference solutions were measured with two parallel injections, each. Three series of the test item solution were measured with two parallel injections each. The retention times were determined. The three calibration series and three test item series were measured alternately.

For the determination of t0 (t0 = retention time of the unretarded component) three series of Thiourea solution were injected twice. A partition coefficient of 39 corresponding to a log Pow is 1.59 was determined for the test substance.