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EC number: 212-800-9 | CAS number: 870-72-4
- 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
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 06 Nov 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- log Pow estimated based on solubility in 1-octanol and in water. A limit of solubility in 1-octanol was determined (< 20 mg/L), therefore a clear log Pow cannot be estimated.
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 09 Sep - 31 Oct 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- GLP compliance:
- no
- Type of method:
- flask method
- Water solubility:
- 820 g/L
- Incubation duration:
- >= 24 - <= 72 h
- Temp.:
- 20 °C
- pH:
- 4.53
- Remarks on result:
- other: pH reported for a 40% sample solution
Calibration
The calibration of the analytical method resulted in the following calibration curve:
R-Square: 99.8813%
Offset: -0.1313
Slope: 0.1038
Curve: 0.0006
Study results
The concentrations of the different test solutions were calculated automatically using the equation of the calibration curve. The results are summarised in the table below:
Incubation time [hours] |
Water solubility [g/L] |
Average [g/L] |
24 |
810 |
820±10.0 |
48 |
830 |
|
72 |
820 |
The water solubility of the test item at 20 °C is 820 ± 10.0 g/L (standard deviation).
The pH value of a sample solution (40%) was 4.53.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- solubility in organic solvents / fat solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 19 Sep - 31 Oct 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: OECD Guideline 105
- Version / remarks:
- According to ECHA “Guidance on Information Requirements and Chemical Safety Assessment - Chapter R.7a: Endpoint specific guidance” (version 6.0, 2017), table “Table R.7.1-6 Methods for determination of partition coefficient n-octanol/water”, there is no current guideline to measure the solubility in octanol. A test method can be based on the principled of OECD Guideline 105.
- GLP compliance:
- no
- Medium:
- n-octanol
- Solubility:
- < 20 mg/L
- Temp.:
- 20 °C
- Test substance stable:
- not determined
Calibration
The calibration of the analytical method resulted in the following calibration curve:
R-Square: 99.8813%
Offset: -0.1313
Slope: 0.1038
Curve: 0.0006
Study results
The concentrations of the different test solutions were calculated automatically using the equation of the calibration curve. The results are summarised in the table below:
Test muxture |
Time [h] |
Average of test item [mg/L] |
Total average of test item [mg/L] |
1 |
24 |
< 20 |
< 20 |
2 |
48 |
< 20 |
|
3 |
72 |
< 20 |
n-Octanol solubility of the test item Sodium Hydroxymethanesulphonate is < 20 mg/L.
The n-octanol solubility was determined at 20 °C.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -7.419
- Temp.:
- 20 °C
- pH:
- 5
- Remarks on result:
- other: LogD calculated at pH 5
- Type:
- log Pow
- Partition coefficient:
- -7.558
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: LogD calculated at pH 7
- Type:
- log Pow
- Partition coefficient:
- -7.56
- Temp.:
- 20 °C
- pH:
- 9
- Remarks on result:
- other: LogD calculated at pH 9
QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".
LogD results
pH |
LogD |
|
pH |
LogD |
0 |
-3.386 |
7.5 |
-7.559 |
|
0.5 |
-3.651 |
8 |
-7.56 |
|
1 |
-4.038 |
8.5 |
-7.56 |
|
1.5 |
-4.496 |
9 |
-7.56 |
|
2 |
-4.981 |
9.5 |
-7.561 |
|
2.5 |
-5.473 |
10 |
-7.562 |
|
3 |
-5.964 |
10.5 |
-7.566 |
|
3.5 |
-6.441 |
11 |
-7.58 |
|
4 |
-6.875 |
11.5 |
-7.621 |
|
4.5 |
-7.214 |
12 |
-7.729 |
|
5 |
-7.419 |
12.5 |
-7.958 |
|
5.5 |
-7.51 |
13 |
-8.32 |
|
6 |
-7.543 |
13.5 |
-8.765 |
|
6.5 |
-7.555 |
14 |
-9.246 |
|
7 |
-7.558 |
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.8 - Appendix 1 (Partition Coefficient - Estimation method)
- Version / remarks:
- May 2008
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint specific guidance
- Version / remarks:
- Version 4.1, October 2015
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Sodium hydroxymethanesulphonate
- EC Number:
- 212-800-9
- EC Name:
- Sodium hydroxymethanesulphonate
- Cas Number:
- 870-72-4
- Molecular formula:
- CH3O4S.Na
- IUPAC Name:
- sodium hydroxymethanesulfonate
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- < -4.6
- Temp.:
- 20 °C
- Remarks on result:
- other: Estimation method, no pH measured.
Any other information on results incl. tables
The partition coefficient of the test item is calculated from the individual solubilities of the test item in water and 1-octanol, respectively.
Water solubility of the test item is 820 ± 10.0 g/L (standard deviation), report 18-13688/1-4.
n-Octanol solubility of the test item is < 20 mg/L, report 18-13688/1-5.
Pow = solubility of test item in 1-octanol / solubility of test item in water
Pow = (< 20 mg/L / 820 g/L)
Pow < (0.02 g/L / 820 g/L)
Pow < 2.4E-5
log Pow < -4.6
The partition coefficient of the test item was calculated from the individual solubilities in 1-octanol and water at 20 °C, respectively. The log Pow value can be reported as: log Pow < -4.6
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the substance is estimated to be < -4.6 (EU Method 1.8 - Estimation method, supported by LogD calculation).
- Executive summary:
Earlier investigations showed that neither the shake flask nor the HPLC methods were applicable for the determination of the log Pow of the substance. The estimation method (as described within EU Method A.8) based on indivisual solubilities in water and in octanol was selected. As the solubility in octanol resulted as a limit value (< 20 mg/L), no precise log Pow could be calculated. Furthermore, the substance is ionisable, hence the evaluation of the influence of pH on the log Pow was considered as relevant. For these two reasons, the LogD calculation by means of the QSAR model implemented in the ARChem SPARC software was performed and is used as supporting information.
A log Pow < -4.6 (at 20 °C) was estimated by the solubility ratio.
The results of the QSAR LogD calculation support the estimated log Pow: LogD at 20 °C = -7.419 (pH 5), -7.558 (pH 7), -7.56 (pH 9)
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