Sodium 3,5,5-trimethylhexanoate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

10 October 2018

Reliability:

1 (reliable without restriction)

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

no

Type of method:

flask method

Key result

Water solubility:

64.43 vol%

Conc. based on:

act. ingr. (dissolved fraction)

Incubation duration:

> 1 - < 4 d

Temp.:

25 °C

pH:

> 9.8 - < 9.9

Results: Based on the data shown, the water solubility of Cola®Trope INC at 25°C is 64.4% ± 0.3%.

Sample	pH	analysis (2 grams, 1 hours @110^oC)
First	9.9	64.27
Second	9.8	64.73
Third	9.8	64.29

Conclusions:

Water solubility is 64.43% at 23 degC

Executive summary:

Water solubility is 64.43% at 23 degC

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

no

Type of method:

flask method

Specific details on test material used for the study:

Name: Potassium 3,5,5-trimethylhexanoate
CAS No.: 93918-10-6
Batch No.: PURS151015
Purity: 99.4%
Physical State: solid
Colour: white
Molecular Weight: 196.33 g/mol
Storage Conditions: room temperature
Re-certification Date: 14 October 2016

Key result

Water solubility:

ca. 600 g/L

Conc. based on:

test mat. (total fraction)

Loading of aqueous phase:

600 g/L

Incubation duration:

ca. 15 min

Temp.:

20 °C

pH:

ca. 9.24

Remarks on result:

completely miscible

Remarks:

formation of a gel was oberved.

Details on results:

Due to the formation of a gel, the investigation was stopped after the preliminary test, and the water solubility was approximated to 600 g/L.
It is likely that it is possible to create a gel with even higher concentrations of the test item.

The  following  amounts  of  Potassium  3,5,5-trimethylhexanoate  were  added  to

water:

Experiment	Water [g]	Weighes sample [g]	Result
A	2.0	0.01	clear liquid
B	2.0	0.1	clear liquid
C	2.0	1.0	clear liquid
D	2.0	2.0	clear liquid, viscous
E	2.0	3.0	white gel

While being added to the water, solutions with increasing viscosity were being formed, finally resulting in a gel.

With 3.0 g of test item being mixed into 2 g of water, a gel with a total weight of 5.0 g has been formed. This is equivalent to 60% (w/w) of test item in solution/gel. Due to the fact, that the density of the gel is not known and that the formation of the gel is a continuous process and no discrete point can be identified at which dissolution in water switches to gelling, the water solubility can only be approximated to 600 g/L.

It is likely that it is possible to create a gel with even higher concentrations of the test item. The pH value of a 10% solution of the test item in water was 9.24, the tests were performed at 20 °C.

Conclusions:

Due to the formation of a gel, the investigation was stopped after the preliminary test, and the water solubility was approximated to 600 g/L. It is likely that it is possible to create a gel with even higher concentrations of the test item.

Executive summary:

The Water solubility of Potassium 3,5,5-trimethylhexanoate was determined according to OECD Guideline 105 – Flask method. Due to the formation of a gel, the investigation was stopped after the preliminary test, and the water solubility was approximated to 600 g/L. It is likely that it is possible to create a gel with even higher concentrations of the test item.

Description of key information

Water solubility of this substance is 64.43% at 23 degC

The water solubility of the K salt was assessed to be approx 60% at 20 deg C.

Key value for chemical safety assessment

Water solubility:

644 g/L

at the temperature of:

23 °C

Additional information

Clearly, sodium and potassium 3,5,5-trimethylhexanoateare closely related, being the respective acid and salts. The only difference between the two substances is the alkali metal cation, which generally exhibit similar properties as a salt once associated with an acid, in this case3,5,5-trimethylhexanoic acid.They can therefore be considered together in terms of safety assessment and the K salt has been assessed as being a good read-across substance for the Na salt. In the case of water solubility, the results are essentially the same.