Vinylphosphonic acid

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 2018-01-15 to 2018-02-06

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 - Shake Flask Method)

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 No.: VPS9016001
Purity: 97.3 %

Analytical method:

high-performance liquid chromatography

Key result

Type:

Pow

Partition coefficient:

0.021

Temp.:

20 °C

pH:

>= 2.37 - <= 2.57

Key result

Type:

log Pow

Partition coefficient:

-1.69

Temp.:

20 °C

pH:

>= 2.37 - <= 2.57

Calibration

The calibration solutions were prepared in 0.1 – 20 µg/mL range.

Table 1. Regression data

Analytical occasion	Constant	X Coefficient	R. Squared
24 January 2018	12328	161035	0.9998

 

Results

The test item concentrations were calculated with the help of the calibration equation.

Table 2. Measured concentration

	Ratio of solvents (n-Octanol : Water)			Measured concentration in n-octanol phase (µg/mL)			Measured concentration in aqueous phase (µg/mL)		pH
	1:1			7.546			386.9		2.44
				7.626			377.2		2.46
				7.545			394.8		2.46
	Mean			7.572			386.3		2.45
	RSD %			1			2		-
	Measured quantity of test item (Mo; Mw)			189 µg			9657 µg		-
	Total nominal quantity of test item (Ms)			9374µg
	Total quantity of test item (Mo+Mw)			9847 µg
	Recovery			105 %
Ratio of solvents (n-Octanol : Water)		Measured concentration in n-octanol phase (µg/mL)				Measured concentration in aqueous phase (µg/mL)		pH
2:1		14.33				565.5		2.38
		15.27				565.2		2.36
		15.31				575.5		2.37
Mean		14.97				568.7		2.37
RSD%		4				1		-
Measured quantity of test item (Mo; Mw)		499 µg				9469 µg		-
Total nominal quantity of test item (Ms)		9374µg
Total quantity of test item (Mo+ Mw)		9969 µg
Recovery		106 %
1:2		4.541				282.4		2.58
		4.485				285.6		2.57
		4.664				288.3		2.56
Mean		4.563				285.4		2.57
RSD%		2				1		-
Measured quantity of test item (Mo; Mw)		76 µg				9519 µg		-
Total nominal quantity of test item (Ms)		9374µg
Total quantity of test item (Mo+ Mw)		9595 µg
Recovery		102 %
Table 3: Calculated partition coefficient (Pow) and log Pow
Ratio of solvents (n-Octanol : Water)			Partition coefficient		Log Partition coefficient
			Pow		Log Pow
1:1			0.0196		-1.71
2:1			0.0263		-1.58
1:2			0.0160		-1.80
Mean all			0.0206		-1.69

Conclusions:

In conclusion, the partition coefficient (Pow) of the test item in an n-octanol - water two-phase system was determined to be 0.0206 ± 0.0035 (95 % confidence interval) using shake flask method. The log Pow is -1.69 ± 0.073 (95 % confidence interval).

Executive summary:

A study was conducted in accordance with OECD TG 107, Regulation (EC) No 440/2008 method A.8 and OPPTS 830.7550 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol presaturated with water. The samples in the octanol phase were extracted with water. The water phase was diluted and analysed using HPLC. Test vessels with octanol/water mixture in different ratios were shaken for 5 minutes by hand. Separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). Then the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 0.0206. The log Pow is -1.69.

Description of key information

The partition coefficient of the test item was determined to be 0.0206. The log Pow is -1.69.

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.69

at the temperature of:

20 °C

Additional information

A study was conducted in accordance with OECD TG 107, Regulation (EC) No 440/2008 method A.8 and OPPTS 830.7550 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol presaturated with water. The samples in the octanol phase were extracted with water. The water phase was diluted and analysed using HPLC. Test vessels with octanol/water mixture in different ratios were shaken for 5 minutes by hand. Separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). Then the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 0.0206. The log Pow is -1.69.