Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 701-492-6 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Water solubility
Administrative data
Link to relevant study record(s)
- 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 25oC
- 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. - 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.
- 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. - 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.
- 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. - 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.
Referenceopen allclose all
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
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
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
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.