Reaction product of 2,3-epoxypropyl neodecanoate and Benzenesulfonic acid, C10-13-sec-alkyl derivatives

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

04/07/2017-10/07/2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

GLP study run to current guidelines.

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Specific details on test material used for the study:

Identification: Reaction product of 2,3-epoxypropyl neodecanoate and Benzenesulfonic acid, C10-13-sec-alkyl derivatives
Appearance/Physical state: Brown liquid
Batch: P718261998
Purity: 97.7%
Expiry date: 01 June 2018
Storage conditions: Room temperature in the dark

Key result

Water solubility:

0.059 g/L

Conc. based on:

test mat.

Remarks:

TOC

Loading of aqueous phase:

0.1 g/L

Temp.:

20 °C

pH:

ca. 4

Key result

Water solubility:

0.409 g/L

Conc. based on:

test mat.

Remarks:

TOC

Loading of aqueous phase:

1 g/L

Temp.:

20 °C

pH:

ca. 4

Table 1: Results

Mass of test item (g)	Volume of water (mL)	Nominal test item loading rate (g/L)	Mena concentration (mg/L TOC)	Solution pH
0 (blank)	200	-	0.4, 0.3, 0.4	6.8, 6.7, 6.9
0.0204	200	0.1	54.4	4.3
0.2047	200	1.0	404*	4.1
0.0224	200	0.1	66.7	4.1
0.2060	200	1.0	400*	4.2
0.0223	200	0.1	54.5	4.0
0.2008	200	1.0	424*	4.1

*Corrected for dilution factor of 10

The test item is a complex mixture and so no suitable chromatographic method of analysis could be developed. Instead, analysis was performed by total organic carbon. In the preliminary test, on completion of the equilibration period, both of the samples contained undissolved test item. The solutions were decanted, centrifuged at 13000 rpm for 15 mins, and filtered. The supernatants, taken for analysis, were clear, colorless solutions free from undissolved test item.

In the main test, on completion of the equilibration period, samples at the lower nominal loading rate were translucent, colourless solutions, whereas samples at the higher nominal loading rate were opaque, cloudy solutions with excess, undissolved test item at the bottom of the flasks. The solutions were decanted, avoiding excess test item and filtered. The resultant solutions were observed to be clear and colourless, free from undissolved test item. The TOC results for the blank solutions were less than the limit of quantitation for the TOC analyser (i.e. <1.0 mg/L). Overall, the results indicate a definite loading rate dependency for the water solubility endpoint. The overall mean extractivity of the test item was calculated to be 470 mg/g.

Conclusions:

The water solubility (as total organic carbon) at 20.0 ± 0.5 °C was determined at two nominal loading rates, using the flask method, in a study designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995. Results:
Nominal loading rate: 0.1 g/L, aqueous solubility: 0.0585 g/L TOC
Nominal loading rate: 1.0 g/L, aqueous solubility: 0.409 g/L TOC

Executive summary:

The water solubility (as total organic carbon) at 20.0 ± 0.5 °C was determined at two nominal loading rates, using the flask method, in a study designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995. Results:

Nominal loading rate: 0.1 g/L, aqueous solubility: 0.0585 g/L TOC

Nominal loading rate: 1.0 g/L, aqueous solubility: 0.409 g/L TOC

Description of key information

The water solubility (as total organic carbon) at 20.0 ± 0.5 °C was determined at two nominal loading rates, using the flask method, in a study designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995. Results:

Nominal loading rate: 0.1 g/L, aqueous solubility: 0.0585 g/L TOC

Nominal loading rate: 1.0 g/L, aqueous solubility: 0.409 g/L TOC

Key value for chemical safety assessment

Water solubility:

0.409 g/L

at the temperature of:

20 °C

Additional information

Water solubility value (above) based on a nominal loading rate of 1.0 g/L.