4-Bromo-2-fluoro-N-methylbenzamide

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

27 AUG 2020 to 25 SEP 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2021

Report date:

2021

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method

Version / remarks:

March 2016

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

April 2004

Deviations:

no

Test guideline 3

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

Test material

Test material information

Constituent 1

Reference substance name:

4-Bromo-2-fluoro-N-methylbenzamide

EC Number:

808-257-8

Cas Number:

749927-69-3

Molecular formula:

C8H7BrFNO

IUPAC Name:

4-Bromo-2-fluoro-N-methylbenzamide

Test material form:

solid: particulate/powder

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- lot/batch number of test material: FFP-106-200011
- Expiry date: 17 March 2021 (retest date)
- Physical Description: Almost white powder
- Purity: 99.0%
- Purity test date: 21 MAR 2020
- Purity correction factor: no
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
- Stability under storage conditions: stock solutions were stable for at least 1 day when stored at room temperature; samples were stable when stored in the freezer (=< -15°C).
- Stability under test conditions: no data
- Solubility and stability of the test item in the solvent/vehicle: no data
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Final preparation of a solid: not applicable

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

1.6

Temp.:

35 °C

pH:

7

Remarks on result:

other: In the chromatogram of the test solution, one test item peak was observed.

Details on results:

Calculation method

Pow Calculation
The Pow of the test item was calculated to be 2.3 x 10² (log Pow 2.1) using the Rekker calculation method.

pKa Values
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

HPLC method
In the chromatogram of the test solution, one test item peak was observed.
The results of the HPLC method are presented in detail in the section "Any other information on results incl. tables". The equation of the regression line was: log k’ =0.365 x log Pow – 0.919 (r = 0.993, n = 12).

Any other information on results incl. tables

Pow of the test item

Substance	Retention time (min)			log Pow	Pow
	tr,1	tr,2	mean
Formamide (t0)	0.631	0.631	0.631
Benzylalcohol	0.810	0.807		1.1
Nitrobenzene	0.991	0.989		1.9
Toluene	1.557	1.555		2.7
1,4-Dichlorobenzene	2.007	2.004		3.4
Biphenyl	2.681	2.674		4.0
1,2,4-Trichlorobenzene	3.091	3.082		4.2
Test item – peak 1	0.918	0.918	0.918	1.6	3.8 x 10^1

Applicant's summary and conclusion

Conclusions:

The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-61789975-AAA (T003669).
The log Pow values of the test item at neutral pH was 1.6 (Pow of 3.8E01) at 35°C (the UPLC column temperature).