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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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 18.05
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not dertermined as the result is from QSAR calculation.
- Conclusions:
- The partition coefficient of the substance is considered to be 18.05 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 partition coefficient to be 18.05 at 25oC
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- Between 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 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Principles of method if other than guideline:
- Because the shake-flask and HPLC methods are not ideally suited to surface active substances such as the test material, an estimation of the partition coefficient was calculated using the solubilities in octanol and water using a procedure designed to be compatable with Methods 107m and 117 of the OECD Guidelines. An assessment of the partition coefficient was made based on the approximate solubilities of the test item in n-octanol by visual assessment and the water solubility result (see IUCLID 4.8 Water solubility Harlan Project No. 41100980). The estimate of the partition coefficient was calculated using the equation: Pow = Solubility of the test item in n-octanol/Solubility of the test item in water.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: Approximate solubilities
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: visual for octanol; HPLC for water
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 5.47
- Temp.:
- 20 °C
- pH:
- 9.1
- Remarks on result:
- other: See IUCLID Section 4.8 Harlan No. 41100980 showing pH of water
- Details on results:
- Approximate solubility in n-octanol: >500 g/1
Solubility in water: ≤1.69E-3 g/1
Approximate Pow: >2.95E5
Log10 Pow: >5.47
- Conclusions:
- The partition coefficient of the test item has been estimated to be greater than 2.95E5,
log10 Pow >5.47.
Substance is the sulphonate salt in mineral oil and provides information on the product but not the instrinsic properties of the sulphonate
- Executive summary:
Because the shake-flask and HPLC methods are not ideally suited to surface active substances such as the test material, an estimation of the partition coefficient was calculated using the solubilities in octanol and water using a procedure designed to be compatable with Methods 107m and 117 of the OECD Guidelines. An assessment of the partition coefficient was made based on the approximate solubilities of the test item in n-octanol by visual assessment and the water solubility result (see IUCLID 4.8 Water solubility Harlan Project No. 41100980). The estimate of the partition coefficient was calculated using the equation: Pow = Solubility of the test item in n-octanol/Solubility of the test item in water. Because neither the shake flask or HPLC methods are ideally suited to surface active materials, the partition coefficient was based on approximate solubilities. Because the similar test substance OS12202AE (Harlan Project No. 41100982) when prepared in water saturated n-octanol emulsified and did separate with time, it was considered that the same would happen with this test material. It was recognized that the shake-flask method would be limited to measuring a partition coefficient at approximately log10 Pow 2 to 4 as the result would be limited by the stock solution concentration required to avoid emulsification and analytical sensitivity. Having a limit on the stock solution concentration does not allow for high partition coefficients to be measured with the shake-flask method. Also, the HPLC method could be invalidated by secondary interactions of the negatively charged organic sulphonate component which would need to be analysed at a pH far below the limits of the test (pH 2 to 9) and HPLC column to have it in an un-ionised form. A definitive value for the solubility of the test material could not be determined visually in octanol, but with a solution of greater than 50%. (w/w), in the region of 500 g/l, it was clearly evident that the test material was highly soluble in octanol. The partition coefficient of the test item was estimated to be greater than 2.95E5, log10 Pow >5.47.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- Between 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:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Principles of method if other than guideline:
- Because the shake-flask and HPLC methods are not ideally suited to surface active substances such as the test material, these methods were determined not to be appropriatedan estimation of the partition coefficient was calculated using the solubilities in octanol and water using a procedure designed to be compatable with Methods 107m and 117 of the OECD Guidelines. An assessment of the partition coefficient was made based on the approximate solubilities of the test item in n-octanol by visual assessment and the water solubility result (see IUCLID 4.8 Water solubility Harlan Project No. 41100980). The estimate of the partition coefficient was calculated using the equation: Pow = Solubility of the test item in n-octanol/Solubility of the test item in water.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: approximate solubilities
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: Visual for ocatanol; HPLC for water
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.65
- Temp.:
- 20 °C
- pH:
- 6.3
- Details on results:
- The partition coefficient of the test item has been estimated to be greater than 4.43E6 ,
log10 Pow, >6.65. - Conclusions:
- The partition coefficient of the test item has been estimated to be greater than 4.43E6 ,
log10 Pow, >6.65.
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 estimation was calculated using the solubility in octanol and water. The procedure used was designed to be compatible with Methods 107 and 117 of the OECD Guidelines for Testing of Chemicals. An assessment of the partition coefficient was made based on the approximate solubilities of the test item in n-octanol by visual assessment and the water solubility result (see IUCLID 4.8 Water solubility Harlan Project No. 41100981). The estimate of the partition coefficient was calculated using the equation: Pow = Solubility of the test item in n-octanol/Solubility of the test item in water. Because neither the shake flask or HPLC methods are ideally suited to surface active materials, the partition coefficient was based on approximate solubilities. Because the similar test substance OS12202AE (Harlan Project No. 41100982) when prepared in water saturated n-octanol emulsified and did separate with time, it was considered that the same would happen with this test material. It was recognized that the shake-flask method would be limited to measuring a partition coefficient at approximately log10 Pow 2 to 4 as the result would be limited by the stock solution concentration required to avoid emulsification and analytical sensitivity. Having a limit on the stock solution concentration does not allow for high partition coefficients to be measured with the shake-flask method. Also, the HPLC method could be invalidated by secondary interactions of the negatively charged organic sulphonate component which would need to be analysed at a pH far below the limits of the test (pH 2 to 9) and HPLC column to have it in an un-ionised form. A definitive values for solubility of this test item in octanol could not be determined visually above 500 g/l where it was clearly highly soluble. However, the water solubility test showed that the test item was essentially insoluble. The partition coefficient of the test item has been estimated to be greater than 4.43E6 , log10 Pow, >6.65.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- Between 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:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Principles of method if other than guideline:
- The estimation was calculated using the solubility in octanol and water. The procedure used was designed to be compatible with Methods 107 and 117 of the OECD Guidelines for Testing of Chemicals. An assessment of the partition coefficient was made based on the approximate solubilities of the test item in n-octanol by visual assessment and the water solubility result (see IUCLID 4.8 Water solubility Harlan Project No. 41100982). The estimate of the partition coefficient was calculated using the equation: Pow = Solubility of the test item in n-octanol/Solubility of the test item in water.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: approximate solubilites
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: visual for octanol; HPLC for water
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 4.46
- Temp.:
- 20 °C
- pH:
- 8.1
- Details on results:
- The partition coefficient of the test item has been estimated to be greater than 2.85 x 104 ,
log10 Pow, >4.46. - Conclusions:
- The partition coefficient of the test item has been estimated to be greater than 2.85E4 ,
log10 Pow, >4.46.
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 estimation was calculated using the solubility in octanol and water. The procedure used was designed to be compatible with Methods 107 and 117 of the OECD Guidelines for Testing of Chemicals. An assessment of the partition coefficient was made based on the approximate solubilities of the test item in n-octanol by visual assessment and the water solubility result (see IUCLID 4.8 Water solubility Harlan Project No. 41100982). The estimate of the partition coefficient was calculated using the equation: Pow = Solubility of the test item in n-octanol/Solubility of the test item in water. Because neither the shake flask or HPLC methods are ideally suited to surface active materials, the partition coefficient was based on approximate solubilities. At approximately 100 mg/1 of test item in water saturated n-octanol, the n-octanol and water phases emulsified and did separate with time. I was recognized that theshake-flask method would be limited to measuring a partition coefficient at approximately log10 Pow 2 to 4 as the result would be limited by the stock solution concentration required to avoid emulsification and analytical sensitivity. Having a limit on the stock solution concentration does not allow for high partition coefficients to be measured with the shake-flask method. Also, the HPLC method could be invalidated by secondary interactions of the negatively charged organic sulphonate component which would need to be analysed at a pH far below the limits of the test (pH 2 to 9) and HPLC column to have it in an un-ionised form. It was considered that the water solubility measured was somewhat higher than the true value. Bearing this in mind, as the estimate uses this water solubility value in the calculation, the partition coefficient estimate would be somewhat greater than that calculated. The partition coefficient of the test item has been estimated to be greater than 2.85E4 , log10 Pow, >4.46.
Referenceopen allclose all
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
- Log Kow (Log Pow):
- 22.12
- 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, so it is not technically feasible to conduct a study to measure the partition coefficient 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.