1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

22 July - 01 October 2015

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Batch n°: A14JB3422
- Analytical purity: 93.3%
- Expiration date: 30 September 2016
- Storage condition: at room temperature

Analytical method:

high-performance liquid chromatography

photometric method

Key result

Type:

log Pow

Partition coefficient:

2.2

Temp.:

20 °C

pH:

6.7

Details on results:

Calculation method
Calculation of the Pow:
The Pow of the test item was calculated to be 46.8 (log Pow 1.67) using the Rekker calculation method.
Calculation of pKa values:
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithmic range of 1 - 14 were calculated. The test was therefore performed at pH 7.

Preliminary test
The content of the test item dissolved in the n-octanol sample after 3 centrifugation steps was 34.9 g/L. Which means that almost all test item had dissolved.

Main study
The analysed concentration of the stock solution was 3.93 g/L. Based on this, the nominal quantity of the test item in the test samples was 7.9 mg. The recoveries were determined according to this value. The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements.

No test item was detected in the pre-treated samples from the blank mixture.

Ratio n-octanol:water (v:v)	Analysed concentration  n-octanol (g/L)  water (g/L)		Pow	Pow (mean)	log Pow		pH
1:1	1.30	0.00703	1.8E2	1.4E2	2.3		6.7
1:1	1.32	0.0151	8.8E1		1.9		6.7
1:2	1.87	0.0106	1.8E2	1.5E2	2.2		6.7
1:2	1.83	0.0138	1.3E3		2.1		6.7
2:1	0.966	0.00533	1.8E2	1.8E2	2.3		6.7
2:1	0.936	0.00530	1.8E2		2.2		6.7
Mean			1.6E2		2.2
Standard deviation			3.9E1

Conclusions:

The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-119717-AAA (T001036). The Pow value of the test item at 20°C was 1.6E+02. This corresponds to a log Pow value of 2.2.

Description of key information

The partition coefficient (Pow) of T001036 was determined by using the shake flask method at pH 7 in a GLP study according to OECD Guideline 107, EU Method A.8. and EPA OPPTS 830.7550. The Pow value of the test item at 20°C was 1.6E+02. This corresponds to a log Pow value of 2.2.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.2

at the temperature of:

20 °C