4-aminobenzonitrile

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

25 September 2017 to 15 November 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

4-aminobenzonitrile

EC Number:

212-850-1

EC Name:

4-aminobenzonitrile

Cas Number:

873-74-5

Molecular formula:

C7H6N2

IUPAC Name:

4-aminobenzonitrile

Test material form:

solid: flakes

Specific details on test material used for the study:

- Batch n°: M15LB4547
- Analytical purity: 100% (based on HPLC assay)
- Expiration date: 26 December 2017
- Storage condition: at room temperature

Study design

Analytical method:

high-performance liquid chromatography

photometric method

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

1

Temp.:

20 °C

pH:

7

Details on results:

Calculation method
The Pow of the test item was calculated to be 4.0 (log Pow 0.60) using the Rekker calculation method.

Calculation of the pKa
No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
The following pKa value for the basic group (RC6H4NH3+) was calculated: 1.7

Main study: shake flask method
The analysed concentration of the stock solution was 0.920 g/L. Based on this, the nominal quantity of the test item in the test samples was 1.84 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 are given as the mean value of all measurements. No test item was detected in the pre-treated sample from the blank mixture. Detailed results are given in the table in the field 'Any other information on results incl. tables'.

Any other information on results incl. tables

 

Ratio n-octanol:water (v:v)	Analysed concentration  n-octanol (g/L)  water (g/L)		Pow	Pow (mean)	log Pow		pH
1:1	0.280	0.0300	9.34	9.36	1.0		6.7
1:1	0.283	0.0302	9.38		1.0		6.8
1:2	0.397	0.0396	1.0E1	1.0E1	1.0		6.7
1:2	0.393	0.0361	1.0E1		1.0		6.6
2:1	0.219	0.0212	1.0E1	1.1E1	1.0		6.8
2:1	0.221	0.0185	1.2E1		1.0		6.8
Mean			1.0E1		1.0
Standard deviation			0.98

Recovery was between 100 and 104%.

Applicant's summary and conclusion

Conclusions:

The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-25760046-AAA (T002680).

The Pow value of the test item at 20°C was 1.0E1
This corresponds with a log Pow value of 1.0.