Formamide, N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017-01-12 to 2017-04-25

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 (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Batch n°: I15EB1917
- Analytical purity: 98.9%
- Expiration date: 2017-09-07
- Storage condition: at room temperature

Analytical method:

high-performance liquid chromatography

photometric method

Key result

Type:

log Pow

Partition coefficient:

2.7

Temp.:

20 °C

pH:

>= 7.4 - <= 7.5

Details on results:

Calculation method
- The Pow of the test item was calculated to be 6.3E+2 (log Pow 2.8) using the Rekker calculation method.
- No pKa values for basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
- The following pKa values in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method: Phenol - pKa 9.3, pKa 9.9.

Main study
The analysed concentration of the stock solution was 0.780 g/L. Based on this the nominal quantity of the test item in the test samples was 1.56 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.
A small response at the retention time of the test item was detected in the chromatogram of the pretreated blank mixture. The maximum contribution to the samples was 5.3%. It was considered that it has no significant effect on the results of the test samples.
Detailed results are given in the table in the field '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	0.271	0.000531	5.1 x 10^2	5.0 x 10^2	2.7		7.4
1:1	0.262	0.000531	4.9 x 10^2		2.7		7.4
1:2	0.402	0.000775	5.2 x 10^2	5.2 x 10^2	2.7		7.5
1:2	0.402	0.000781	5.1 x 10^2		2.7		7.5
2:1	0.200	0.000405	4.9 x 10^2	4.9 x 10^2	2.7		7.5
2:1	0.201	0.000408	4.9 x 10^2		2.7		7.5
Mean			5.0 x 10^2		2.7
Standard deviation			1.2 x 10^1

Recovery was between 101% and 104%.

Conclusions:

The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-28645409-AAA (T002078).
The Pow value of the test item at 20°C was 5.0 x 10(2).
It corresponds with a log Pow value of 2.7.

Description of key information

Based on the guideline study (Brekelmans 2017) performed using the shake flask method at neutral pH to determine the partition coefficient (Pow) of JNJ-28645409-AAA (T002078), the Pow value of the test item at 20°C was 5.0E+2 which corresponds with a log Pow value of 2.7. Results of this study are reliable without restrictions.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.7

at the temperature of:

20 °C

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