[No public or meaningful name is available]

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

11 - 12 July 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1995

Deviations:

yes

Remarks:

Based on the guideline, this test should be conducted with the non-ionised form. However, in the environmentally relevant pH range of pH 5 to 9, the amount of the non-charged species is negligible. Instead, the once positively charged species dominates.

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

Regulation (EC) No 440/2008

Deviations:

yes

Remarks:

Based on the guideline, this test should be conducted with the non-ionised form. However, in the environmentally relevant pH range of pH 5 to 9, the amount of the non-charged species is negligible. Instead, the once positively charged species dominates.

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:

3-(aminocarbonyl)-1-ß-D-ribofuranosyl-pyridinium bromide

Cas Number:

78687-39-5

Molecular formula:

C11H15BrN2O5

IUPAC Name:

3-(aminocarbonyl)-1-ß-D-ribofuranosyl-pyridinium bromide

impurity 1

Reference substance name:

Nicotinamide

EC Number:

202-713-4

EC Name:

Nicotinamide

Cas Number:

98-92-0

Molecular formula:

C6H6N2O

IUPAC Name:

nicotinamide

impurity 2

Reference substance name:

Methanol

EC Number:

200-659-6

EC Name:

Methanol

Cas Number:

67-56-1

Molecular formula:

CH4O

IUPAC Name:

methanol

impurity 3

Reference substance name:

Ethyl acetate

EC Number:

205-500-4

EC Name:

Ethyl acetate

Cas Number:

141-78-6

Molecular formula:

C4H8O2

IUPAC Name:

ethyl acetate

impurity 4

Reference substance name:

Water

EC Number:

231-791-2

EC Name:

Water

Cas Number:

7732-18-5

Molecular formula:

H2O

IUPAC Name:

Oxidane

impurity 5

Reference substance name:

inorganic salts by sulphated ash

IUPAC Name:

inorganic salts by sulphated ash

impurity 6

Reference substance name:

Bromic acid

EC Number:

232-158-3

EC Name:

Bromic acid

Cas Number:

7789-31-3

Molecular formula:

BrHO3

IUPAC Name:

bromic acid

impurity 7

Reference substance name:

Unknown impurities.

Molecular formula:

Not available as unknown impurities.

IUPAC Name:

Unknown impurities.

Test material form:

solid

Details on test material:

Batch / Lot No. 1000146/01

Study design

Analytical method:

liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

< -2.04

Temp.:

22 °C

pH:

7

Details on results:

Calculation method
The log Pow value of the non-charged test item species was calculated to be -1.10 (EPI Suite™ v4.11).


Flask method
The determined log Pow values were <-2.04 for all three volume ratios and all replicates. For each replicate, the mass balance calculation showed that the experiment was reliably conducted, as the recovery rates ranged from 100 to 101%. The log Pow of the test item is given as the mean value of all measurements. 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 1-octanol:water (v:v)	Determined concentration 1-octanol (mg/L)	Determined concentration water (mg/L)		Pow	log Pow	pH
1:4	<30.0	3318	<0.00904		<-2.04	7.0
1:4	<30.0	3317	<0.00905		<-2.04	7.0
1:8	<30.0	3271	<0.00917		<-2.04	7.0
1:8	<30.0	3320	<0.00904		<-2.04	7.0
1:16	<30.0	3284	<0.00913		<-2.04	7.0
1:16	<30.0	3280	<0.00915		<-2.04	7.0
Mean					<-2.04

Further remarks

According to the guideline, this test should be conducted with the non-ionised form. However, in the environmentally relevant pH range of pH 5 to 9, the amount of the non-charged species is negligible. Instead, the once positively charged species dominates. Therefore, an even lower log Pow than -1.10 (calculated with (EPI Suite™ v4.11) was expected.

To guarantee defined pH conditions during the test, a 10 mM phosphate buffer was used at pH 7.0±0.1.

Applicant's summary and conclusion

Conclusions:

The shake flask method according to the OECD guideline 107 was applied for the determination of the log Pow of Nicotinamide-beta-D-riboside bromide (CAS no. 78687-39-5). The determined log Pow value of Nicotinamide-beta-D-riboside bromide at pH 7.0 and 22 °C is <-2.04.

Executive summary:

The log Pow of the test item Nicotinamide-beta-D-riboside bromide (CAS no. 78687-39-5) was determined according to the OECD guideline 107.

Phosphate buffer at pH 7.0, 1-octanol and the test item were equilibrated in test vessels by shaking, applying three different volume ratios of the two solvents. Subsequently, the test item concentrations were determined in both solvent phases.

The determined log Pow values were <-2.04 for all three volume ratios and all replicates. For each replicate, the mass balance calculation showed that the experiment was reliably conducted, as the recovery rates ranged from 100 to 101%.

The determined log Pow value of Nicotinamide-beta-D-riboside bromide at pH 7.0 and 22 °C is <-2.04.

The validity criterion was fulfilled.