4H-Pyrido[1,2-a]pyrimidin-4-one, 9-hydroxy-3-(2-hydroxyethyl)-2-methyl-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

01 September - 22 December 2015

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

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

Remarks:

and the Rekker calculation method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

9-hydroxy-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

EC Number:

605-935-3

Cas Number:

181525-38-2

Molecular formula:

C11H12N2O3

IUPAC Name:

9-hydroxy-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Test material form:

solid: particulate/powder

Specific details on test material used for the study:

- Name of test material (as cited in study report): JNJ-200395-AAA (T002416)
- Physical state: solid
- Appearance: light yellow
- Analytical purity: >97.4%
- Batch n°: I14FB2740
- Expiration date: 26 June 2016
- Storage condition: at room temperature

Study design

Analytical method:

photometric method

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

0.19

Temp.:

20 °C

pH:

7

Details on results:

Calculation method
The Pow of the test item calculated using the Rekker calculation method was 0.074. The pKa value calculated using the Perrin calculation method was 11 (R=C-OH).

Main study: shake flask method
The analysed concentration of the stock solution was 0.880 g/L. Based on this, the nominal quantity of the test item in the test samples was 1.76 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.

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	0.188	0.116	1.6	1.6	0.21		7.0
1:1	0.189	0.122	1.6		0.19		6.9
1:2	0.200	0.122	1.6	1.6	0.21		7.0
1:2	0.201	0.125	1.6		0.20		7.0
2:1	0.173	0.114	1.5	1.5	0.18		7.0
2:1	0.173	0.121	1.4		0.15		7.0
Mean			1.6		0.19
Standard deviation			7.6E-2

Applicant's summary and conclusion

Conclusions:

The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-200395-AAA (T002416).

The Pow value of the test item at 20°C was 1.6. This corresponds to a log Pow value of 0.19.