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EC number: 604-638-6 | CAS number: 148520-82-5
- 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 ā 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:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 15 June 2018 ā 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 nĀ°: 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. - Conclusions:
- The water solubility of the test item was determined to be < 0.55 mg/L.
- 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
- 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.
Referenceopen allclose all
Preliminary estimation
Mass of sample (mg) |
Volume of water in which sample dissolves (ml) |
Estimated solubility (g.L-1) |
0.55 |
1000 |
< 0.55 |
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
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
Additional information
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.