Benzene, mono C10-13-alkyl derivs., fractionation bottoms, heavy ends, sulfonated, sodium salts

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

15 June 2018 – 20 June 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

The test substance remained insoluble in water during the test period (a cloudy solution with visible particles was obtained), the result is reported below the limit of detection of the test apparatus

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Specific details on test material used for the study:

- Batch n°: CLW0022448
- Analytical purity: 100%
- Expiration date: no data
- Storage condition: no data

Key result

Water solubility:

< 0.55 mg/L

Loading of aqueous phase:

0.55 mg/L

Remarks on result:

other: No temperature and no pH value were reported

Details on results:

Preliminary test
0.55 mg of sample was dissolved in 1000 mL of water. The estimated water solubility was determined to be <0.55 mg/L.

Main test
6.25mg of test sample was shaken in 5 ml of HPLC grade water. This resulted in foaming and a cloudy solution indicating that the test item was not fully dissolved and has surfactant properties.
The water was added initially in 5 ml aliquots up to 40 ml in a 40 ml glass vial. Cloudiness and suspended particles were still evident.
This volume was transferred to a 1 L clear glass bottle and water added in 50 ml increments with shaking between additions. By 650 ml the sample had still not dissolved.
The volume was increased to 1 L. The solution remained cloudy and particles of sample still visible.
The test was repeated with 0.55 mg sample in 1 L and sonicated for 15 minutes. The sample remained insoluble. It was therefore concluded that the water solubility estimation result should be < 0.55 mg/L and is below the limit of detection of the test apparatus.

Preliminary estimation

Mass of sample (mg)	Volume of water in which sample dissolves (ml)	Estimated solubility (g.L-1)
0.55	1000	< 0.55

Conclusions:

The water solubility of the test item was determined to be < 0.55 mg/L.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
EPI Suite WSKOW

2. MODEL (incl. version number)
v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Where applicable, the following conditions were entered into the methods.
Molecular formula: C30 H53 O3 S1 Na1
SMILES Notation: CCCCCCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
It was not possible to determine the water solubility experimentally. The water solubility was estimated by using quantitative structure-activity relationship (QSAR) methods from Log Kow (WSKOW v1.42).
Full details of the model can be find in the WSKOWWIN User's Guide, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA.
http://epa.gov/oppt/exposure/pubs/episuite.htm

5. APPLICABILITY DOMAIN
The water solubility was estimated using the EPI Suite v4.11 QSAR method.

6. ADEQUACY OF THE RESULT
Substance falls within the boundaries of the model

Principles of method if other than guideline:

The water solubility of the test substance was estimated using EPI Suite WSKOWWIN v1.42

Key result

Water solubility:

0 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: pH not indicated

Water Sol: 0.0001781 mg/L

SMILES : CCCCCCC(CCCC)c1ccc(C(CCCC)CCCCCC)cc1S(=O)(=O)O[Na]

CHEM :

MOL FOR: C28 H49 O3 S1 Na1

MOL WT : 488.75

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 7.82

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 7.82

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Conclusions:

The water solubility was estimated by using quantitative structure-activity relationship (QSAR) methods. The water solubility estimate from the EPI Suite v4.11 QSAR method conducted was 1.78E-04 mg/L.

Description of key information

The water solubility was estimated using quantitative structure-activity relationship (QSAR) methods performed on the main constituent. The water solubility estimate from the EPI Suite v4.11 QSAR method conducted was 1.78E-04 mg/L and is considered reliable with restrictions (K2) in a key study. Based on a GLP study according to EU Method A.8 (Dekra, 2018), the test substance was determined to be insoluble in water (a cloudy solution with visible particles was obtained). Therefore, an unbounded estimated value based on the visual water solubility is reported to be < 0.55 mg/L (below the limit of detection of the test apparatus) and the supporting study was assigned to be reliable with restrictions (K2).

Consequently, the substance is considered to exhibit a very low water solubility.

Key value for chemical safety assessment

Water solubility:

0 mg/L