Benzenesulfonic acid, mono-C16-24-alkyl derivs., calcium salts , overbased including distillates (petroleum), hydrotreated heavy paraffinic C10-C50

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The quoted value is an estimate based on an internationally recognised modelling programme

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: QSAR Calculation

Principles of method if other than guideline:

Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software

GLP compliance:

no

Other quality assurance:

other: ISO 9001

Type of method:

other: QSAR

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: pH not dertermined as the result is from QSAR calculation.

Conclusions:

Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
The water solubility of the substance is considered to be 2.719E-15 at 25C based on a QSAR driven by the EPI Suite v4.0

Executive summary:

Removal of mineral oil is not possible without degrading the chemical struture of the substance. It was therefore considered acceptable to create a weight of evidence approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency, which has estimated the water solubility to be 2.719E-15 at 25^oC

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

Between 19 April 2011 and 01 Decmber 2011

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Study conducted in compliance with agreed protocols/ Current OECD Guidelines and to GLP standards, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Water solubility:

<= 0.002 g/L

Temp.:

20 °C

pH:

9.1

Details on results:

The corrected preliminary estimate of water solubility was 2.89 x 10-4 g/l. In the definitive test, the mean peak areas relating to the standard and sample solutions are shown in Table 1 below.

The corrected recovery concentration (g/l) of the tes item in the sample solutions is shown in Table 2 below.

Overall concentration corrected for recovery was ≤1.69E-3 g/l at 20.0 ± 0.5°C.

Validation: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 120 to 1200 mg/l. This was satisfactory with a correlation coefficient() of 0.999 being obtained. Recovery of analysis of the sample procedure was assessed and proved adequate for the test. At a nominal concentration of 0.7 mg/l, a mean percentage recovery of 65.9% was obtained (range 64.8% to 67.6%). Concentrations have been corrected for recovery of analysis.

Table 1.

SOLUTION        MEAN PEAK AREA

Standard 204 mg/1       7.737E7

Standard 208 mg/1       7.249E7

Standard blank             none detected

Sample blank                none detected

Sample 1A                   8.628E7

Sample 1B                   8.106E7

Sample2A                    none detected

Sample2B                    none detected

Sample 3A                   2.944E7

Sample 3B                   4.320E7

Table 2.

Sample Number Time shaken at Time Equilibrated Corrected Solution pH

~30 deg C (h) at 20 deg C (h) Concentration (g/l)

1                            24                            24                            1.69E-3                     9.1

2                            48                            24                            none detected             8.0

3                            72                            24                            7.57E-4                     7.7

Conclusions:

Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The water solubility of the test item has been determined to be less than or equal to
1.69E-3 g/1 of solution at 20.0 ± 0.5 deg C.
Substance is the sulphonate salt in mineral oil and provides information on the product but not the instrinsic properties of the sulphonate

Executive summary:

The water solubility of the test substance was determined in accordance with OECD Guideline 105 flask method. In the preliminary test, an aliquot (0.1498 g) of test item was diluted to 1000 ml with glass double-distilled water. After shaking at 30 deg C for 5 hours and standing at 20 deg C for 18 hours, the solution was analysed. In the definitive test, based on the preliminary result, mixtures of test item (0.11, 0.10, or 0.16g) and glass double-distilled water (1000ml) were added to three separate flasks. After addition of glass double-distilled water to the flasks, they were shaken at approximately 30 deg C and, after standing at 20 deg C for a period of not less than 24 hours, the contents of the flasks were sampled by pipette. The pH of each solution was measured. Analyses of the concentration of test item in the sample solutions was determined by high performance liquid chromatography (HPLC). 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/1 of solution at 20.0 ± 0.5 deg C.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

Betweeen 19 April 2011 and 01 December 2011

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Study conducted in compliance with agreed protocols/ Current OECD Guidelines and to GLP standards, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Water solubility:

0 g/L

Temp.:

20 °C

pH:

6.3

Details on results:

The preliminary estimate of water solubility was 8.67 x 10-5 g/l @ 20 deg C. In the definitive test, the mean peak areas relating to the standard and sample solutions are shown in Table 1 below.

The corrected recovery concentration (g/l) of the tes item in the sample solutions is shown in Table 2 below.

The overall concentration corrected for recovery was 1.13 x 10-4 g/l @ 20 deg C ± 0.5°C.

Validation: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 100 to 1000 mg/l. This was satisfactory with a correlation coefficient() of 0.993 being obtained. Recovery of analysis of the sample procedure was assessed and proved adequate for the test. At a nominal concentration of 0.6 mg/l, a mean percentage recovery of 76.3% was obtained (range 72.7% to 79.7%). Concentrations have been corrected for recovery of analysis.

Table 1.

SOLUTION        MEAN PEAK AREA

Standard 219 mg/1       6.258E7

Standard 221 mg/1       6.158E7

Standard blank             none detected

Sample blank                none detected

Sample 1A                   3.9338E6

Sample 1B                   4.254E6

Sample2A                    4.625E6

Sample2B                    4.633E6

Sample 3A                   5.379E6

Sample 3B                   6.403E6

Table 2.

Sample Number Time shaken at Time Equilibrated Corrected Solution pH

~30 deg C (h) at 20 deg C (h) Concentration (g/l)

1                            24                            24                            9.49E-5                     6.7

2                            48                            24                            none detected             6.3

3                            72                            24                            7.57E-4                     6.6

Conclusions:

Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The substance is slightly soluble in water. The water solubility of the test item has been determined to be equal to
1.13E-4 g/1 of solution at 20.0 ± 0.5 deg C.
Substance is the sulphonate salt in mineral oil and provides information on the product but not the instrinsic properties of the sulphonate

Executive summary:

The water solubility of the test substance was determined in accordance with OECD Guideline 105 flask method. In the preliminary test, an aliquot (0.1490 g) of test item was diluted to 1000 ml with glass double-distilled water. After shaking at 30 deg C for 5 hours and standing at 20 deg C for 18 hours, the solution was analysed. In the definitive test, based on the preliminary result, mixtures of test item (0.10, 0.12, or 0.12 g) and glass double-distilled water (1000 ml) were added to three separate flasks. After addition of glass double-distilled water to the flasks, they were shaken at approximately 30 deg C and, after standing at 20 deg C for a period of not less than 24 hours, the contents of the flasks were sampled by pipette. The pH of each solution was measured. Analyses of the concentration of test item in the sample solutions was determined by high performance liquid chromatography (HPLC). The test material was determine to be slightly soluble based on the water solubility determination of 1.13E-4 g/1 of solution at 20.0 ± 0.5 deg C.

Reference 4

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

Between April 2011 and 01 December 2011

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Study conducted in compliance with agreed protocols/ Current OECD Guidelines and to GLP standards, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Water solubility:

<= 0.018 g/L

Temp.:

20 °C

pH:

8.1

Details on results:

The preliminary estimate of water solubility was 2.07 x 10-3 g/l. In the definitive test, the mean peak areas relating to the standard and sample solutions are shown in Table 1 below.

The corrected recovery concentration (g/l) of the tes item in the sample solutions is shown in Table 2 below.

The overall concentration corrected for recovery was 1.76 x 10-2 g/l @ 20 deg C ± 0.5°C.

Validation: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 100 to 1000 mg/l. This was satisfactory with a correlation coefficient() of 1.000 being obtained. Recovery of analysis of the sample procedure was assessed and proved adequate for the test. At a nominal concentration of 0.6 mg/l, a mean percentage recovery of 82.5% was obtained (range 72.1% to 90.5%). Concentrations have been corrected for recovery of analysis.

Table 1.

SOLUTION        MEAN PEAK AREA

Standard 216 mg/1       1.317E8

Standard 216 mg/1       1.442E8

Standard blank             none detected

Sample blank                none detected

Sample 1A                   1.632E9

Sample 1B                   1.798E9

Sample2A                    1.718E6

Sample2B                    1.978E6

Sample 3A                   6.318E6

Sample 3B                   8.327E6

Table 2.

Sample Number Time shaken at Time Equilibrated Corrected Solution pH

~30 deg C (h) at 20 deg C (h) Concentration (g/l)

1                            24                            24                            1.63E-2                     7.5

2                            48                            24                            1.76E-2             8.1

3                            72                            24                            6.96E-3                     8.4

Conclusions:

Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The substance is slightly soluble in water. The water solubility of the test item has been determined to be less than or equal to 1.76E-2 g/1 of solution at 20.0 ± 0.5 deg C.
Substance is the sulphonate salt in mineral oil and provides information on the product but not the instrinsic properties of the sulphonate

Executive summary:

The water solubility of the test substance was determined in accordance with OECD Guideline 105 flask method. In the preliminary test, an aliquot (0.1069 g) of test item was diluted to 1000 ml with glass double-distilled water. After shaking at 30 deg C for 5 hours and standing at 20 deg C for 18 hours, the solution was analysed. In the definitive test, based on the preliminary result, mixtures of test item (0.11, 0.10, or 0.11 g) and glass double-distilled water (1000 ml) were added to three separate flasks. After addition of glass double-distilled water to the flasks, they were shaken at approximately 30 deg C and, after standing at 20 deg C for a period of not less than 24 hours, the contents of the flasks were sampled by pipette. The pH of each solution was measured. Analyses of the concentration of test item in the sample solutions was determined by high performance liquid chromatography (HPLC). The test material was determine to be slightly soluble based on the water solubility determination of less than or equal to 1.13E-4 g/1 of solution at 20.0 ± 0.5 deg C.

Description of key information

The registered substance is produced, supplied and marketed in the presence of a liquid mineral oil solvent.  Removal of this solvent is expected to cause a change in the equilibrium of the chemical structure of the alkaryl benzene sulfonates resulting in a degradation of the chemical structure to a structure that is not representative of the substance being placed on the market in the EU.  It is, in consequence, not possible to undertake any study of the registered substance in the absence of the solvent.  This is further compounded by the fact that the presence of the mineral oil solvent changes the physical state of the registered substance from solid to liquid and will therefore have a considerable effect on the result of any test conducted on the substance in solvent.  It is therefore considered justifiable to omit any study, but the results from QSAR are included to allow for a weight of evidence approach.

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

25 °C

Additional information

The alkaryl benzene sulfonates are a group of inter-related substances of similar structure typically consisting of a benzene ring with a sulphonic acid which may be present as the free acid or metal substituted salt and one or more long chain alkyl groups that may vary in length and the degree of branching. The alkaryl benzene sulfonates are produced in base oils from petroleum streams and display similar chemistry, characterised typically as relatively high melting glass like substances, in the absence of the mineral oil, extremely low water solubility and very high partition coefficient.

The presence of mineral oil, however, alters the physical appearance from solid to liquid, soit is not technically feasible to conduct a study to measure the water solubility of the substance. Estimations have, therefore, been undertaken using the EPIWIN Modelling Program. To allow for a weight of evidence approach estimations have been made for all suitable molecular variations in the series alkaryl benzene sulfonates. For the purpose of additional relaibility, the result given above is a mean average melting point value calculated by QSAR across the series of structurally related substances.

To further support this approach a QSAR Prediction Reporting Format (QPRF) is attached to justify the QSAR system as adequate for estimating the value for the purposes of REACH registration