Reaction mass of ammonium(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate and ammonium bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Justification for type of information:

Not possible to isolate from water without decomposition, so commercial product used for testing

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)

Version / remarks:

The water solubility of the two phosphate esters in Thetawet FS-8250 were relatively low: 6829 mg/L for the monoester and 683 mg/L for the di-ester (ref. ICT-AR07082017); in order to ensure both the components were adequately soluble in the aqueous phase, 0.05% (actives) solutions were selected for the study

GLP compliance:

no

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Thetawet FS-8250 is a 28% actives aqueous emulsion, water dispersible, low foam anionic fluorosurfactant
The active components are ammonium salts of [Mono & Di] 2-(Perfluorohexyl)ethyl-Phosphate. Found at ca. 10% and 18% respectively in the final product
Lot number: w17061205
Manufacturing date: 6/12/2017
Manufacturing Location: 103 Walnut Grove Road, Cartersville, GA 30120

Analytical method:

liquid chromatography

Key result

Type:

Pow

Partition coefficient:

>= -1.78 - <= 0.83

Temp.:

21 °C

pH:

8

Remarks on result:

other: The lower value is associted with the mono species and the higher value with the bis species

Details on results:

The product mixture is a stable aqueous emulsion (28% actives) with limited water solubility; the two primary components have different water solubilities (ref. ICT-AR07082017), and as a result they partition differently between Octanol and water phases; the mono-ester favored the aqueous phase, whereas the di-ester largely moved to the octanol phase.
Therefore, the analyses for the Pow concentrations were determined via analysis of different phases for the two; i.e., the mono-ester was quantified in the Octanol phase and the di-ester in the aqueous phase and those values were used to determine the concentration in the other phase by difference; the expected concentrations of each were calculated as if all the component had partitioned into a single phase; after analysis the difference between the two would be used to calculate the ratio

Description of key information

This substance is a product by process; a mixed phosphate ester from 2-(Perfluorohexyl)ethanol

The active components are ammonium salts of [Mono & Di] 2-(Perfluorohexyl)ethyl-Phosphate

It is a 28% actives aqueous emulsion. The ratio of the above products is ca. 1 : 2 respectively. In the formulated emulsion, analytical results typically fall around 10% for the mono-ester and 20% for the di-ester.

It was opted to conduct the Kow study on the product mixture for two reasons

1.The substance is a product by process, so the two component mixture is the delivered product

2. Manipulation of the product through drying or separation can alter the product

Key value for chemical safety assessment

Log Kow (Log Pow):

-0.081

at the temperature of:

21 °C

Additional information

Pow of Mono[2-(perfluorohexyl)ethyl] Phosphate was determined as -1.78 +/- 0.1 and the Pow of Bis[2-(perfluorohexyl)ethyl] Phosphate was determined as 0.83 +/- 0.05. The bis component is the majority component in the reaction mix. Conversion of the Pow to Log Pow has given the reported value.