Nadide

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

June - November 2011

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2011

Report date:

2011

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Nadide

EC Number:

200-184-4

EC Name:

Nadide

Cas Number:

53-84-9

Molecular formula:

C21H27N7O14P2

IUPAC Name:

nadide

Details on test material:

- Substance type: organic
- Physical state: off-white powder
- Storage condition of test material: in refrigerator (2-8°C)

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

< -4

Temp.:

20 °C

pH:

ca. 7

Details on results:

The analysed concentration of the stock solution was 6.13 g/l. Based on this, the nominal quantity of the test substance in the test samples was
12.3 mg. The recoveries were determined using 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 substance is given as the mean value of all measurements.

No test substance was detected in the pretreated samples from the blank mixture.

Any other information on results incl. tables

Pow of the test substance:

Ratio n-octanol:buffer pH7 [v:v]	Analysed concentration		Pow		log Pow	pH
	n-octanol [g/l]	Buffer pH7 [g/l]	individual	mean
1:1	<7.85x10^-5	2.04	<3.9x10^-5	<4.0x10^-5	< -4.4	7.1
	<8.18x10^-5	1.94	<4.2x10^-5		< -4.4	7.1
1:2	<8.07x10^-5	1.48	<5.5x10^-5	<5.3x10^-5	< -4.3	7.1
	<7.90x10^-5	1.55	<5.1x10^-5		< -4.3	7.1
2:1	<8.12x10^-5	3.02	<2.7x10^-5	<2.7x10^-5	< -4.6	7.0
	<8.13x10^-5	2.91	<2.8x10^-5		< -4.6	7.0
Mean			<4.0x10^-5		< -4.4
Standard deviation			1.3x10^-5

Applicant's summary and conclusion

Conclusions:

The shake flask method was applied for the determination of the partition coefficient (Pow) of nadide.
From the results it as concluded that log Pow of the test substance at pH 7 and 20°C was less than -4.

Executive summary:

The test substance is a zwitterion. According to the OECD guideline 107, the shake flask method at pH 7 is the preferred method to determine the partition coefficient. A stock solution of the test substance was prepared in 0.1M buffer pH 7 pre-saturated with n-octanol. Nominal concentration was 6.08 g/l. The analysed concentration of the stock solution was 6.13 g/l. Based on this, the nominal quantity of the test substance in the test samples was 12.3 mg. The recoveries were determined using 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 substance is given as the mean value of all measurements.

No test substance was detected in the pretreated samples from the blank mixture.

From the results it as concluded that log Pow of the test substance at pH 7 and 20°C was less than -4.