Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017-03-28 - 2017-09-04

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

from 2008-05-30

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

from 1995-07-27

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Water solubility:

0 g/L

Conc. based on:

test mat.

Loading of aqueous phase:

0.1 g/L

Temp.:

20 °C

pH:

4.1

Preliminary Test

The preliminary estimates of water solubility at 20.0 ± 0.5 °C are shown in the following table:

Loading rate (g/L)	Concentration (gTOC/L)	pH
0.1	< 1 x 10E(-4)	6.2
1	< 1 x 10E(-4)	6.0

Definitive Test

The mean peak areas relating to the standard and sample solutions are shown in the following table:

Solution	Mean Total Peak Area
Standard 0.102 mg/L	2.785 x 10E5
Standard 0.255 mg/L	9.246 x 10E5
Standard 0.510 mg/L	1.400 x 10E6
Standard 1.02 mg/L	2.255 x 10E6
Standard 2.55 mg/L	4.987 x 10E6
Standard 5.10 mg/L	1.163 x 10E7
Standard 5.38 mg/L	9.739 x 10E6
Standard 7.65 mg/L	1.449 x 10E7
Standart 10.2 mg/L	1.906 x 10E7
Matrix blank	3.753 x 10E4
Sample 1A	6.398 x 10E4
Sample 1B	6.951 x 10E4
Sample 2A	9.860 x 10E4
Sample 2B	9.506 x 10E4
Sample 3A*	6.066 x 10E5
Sample 3B	7.564 x 10E4

* Not included in sample mean or further calculations. Considered high when compared with its duplicate and the other samples. Possibly due to contamination of excess test item.

The concentration (g/L) of test item in the sample solutions is shown in the following table:

Sample Number	Concentration (g/L)	Solution pH
1	6.16 x 10E-5	4.1
2	8.94 x 10E-5	4.2
3	6.99 x 10E-5	4.1

Discussion

On completion of the equilibration period, the test samples were clear, colorless solutions with excess, undissolved test item present. After filtration, the samples were observed to be visually clear, colorless solutions but with no definitive Tyndall beam effect.

The preliminary test results were essentially the same, and due to accuracy of the calibration plot at low concentrations, were reported as limit values as a worst case scenario. Although water solubility of the test item may be loading rate dependent as it’s a complex mixture, the fact that the results were very low was why this was not evident.

From the estimated water solubility of the representative structure supplied by the Sponsor, it was expected that the water solubility of the main components of the test item would be significantly less than 7.35 x 10-5 mg/L. The analytes used to determine the 7.35 x 10-5 mg/L were based on structures that the main components of the test item could dissociate to. As the main components were not expected to readily dissociate in water, the analytes detected in the samples may have been due to residual reagents. Therefore, the overall result may represent a worst case scenario for the loading rate used.

As additional information, the samples were also measured for their total organic carbon content (TOC). The results for the preliminary and definitive test are as follows:

Sample	Nominal Loading Rage (g/L)	Concentration (gTOC/L)
Prelim 1	1.0	6.08 x 10E-3
Prelim 2	0.1	1.91 x 10E-3
1	0.1	1.17 x 10E-3
2	0.1	1.04 x 10E-3
3	0.1	0.96 x 10E-3

 

Conclusions:

The water solubility of the test item has been determined at 20.0 ± 0.5 °C and a nominal loading rate of 0.1 g/L to be 7.35 x 10E-5 g/L.

Executive summary:

Water Solubility. 7.35 x 10E-5 g/L at 20.0 ± 0.5 °C from a nominal loading rate of 0.1 g/L using the flask method, 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.

Description of key information

Water Solubility. 7.35 x 10E-5 g/L at 20.0 ± 0.5 °C from a nominal loading rate of 0.1 g/L using the flask method, 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.

Furthermore, a supporting value is reported for the calcium sulfonate read-across substance CAS 70024 -69 -0, which was determined in an estimation which is comparable to OECD 105 (Fox & White, 2011a). The study report describes a valid guideline study conducted under certificated GLP compliance. The test material was determine to be slightly soluble based on the water solubility determination of less than or equal to 1.69E-3 g/L of solution at 20.0 +/- 0.5 °C.

Finally, another supporting value is reported for the calcium sulfonate read-across substance CAS 61789 -86 -4, which was also determined in an estimation which is comparable to OECD 105 (Fox&White, 2011b). The water solubility test showed that the test item was essentially insoluble. The water solubility of the test material was determined to be 1.13E-4 g/L of solution at 20.0 +/- 0.5 °C.

Key value for chemical safety assessment

Water solubility:

0 g/L

at the temperature of:

20 °C