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EC number: 258-004-5 | CAS number: 52556-42-0
- 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
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics
- Type of information:
- other: expert statement
- Adequacy of study:
- key study
- Study period:
- April 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The statement is performend through an expert of toxicology referring to the available data.
Data source
Reference
- Reference Type:
- other: expert statement
- Title:
- Unnamed
- Year:
- 2 013
Materials and methods
- Objective of study:
- toxicokinetics
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Expert statement
Test material
- Reference substance name:
- Sodium 3-(allyloxy)-2-hydroxypropanesulphonate
- EC Number:
- 258-004-5
- EC Name:
- Sodium 3-(allyloxy)-2-hydroxypropanesulphonate
- Cas Number:
- 52556-42-0
- Molecular formula:
- C6H12O5S.Na
- IUPAC Name:
- sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulfonate
- Reference substance name:
- Sodium hydroxide
- EC Number:
- 215-185-5
- EC Name:
- Sodium hydroxide
- Cas Number:
- 1310-73-2
- Molecular formula:
- HNaO
- IUPAC Name:
- sodium hydroxide
- Reference substance name:
- 3-(allyloxy)propane-1,2-diol
- EC Number:
- 204-620-4
- EC Name:
- 3-(allyloxy)propane-1,2-diol
- Cas Number:
- 123-34-2
- Molecular formula:
- C6H12O3
- IUPAC Name:
- 3-(allyloxy)propane-1,2-diol
- Reference substance name:
- disodium 2-hydroxy-3-(3-sulfonatopropoxy)propane-1-sulfonate
- Molecular formula:
- C6H12Na2O8S2
- IUPAC Name:
- disodium 2-hydroxy-3-(3-sulfonatopropoxy)propane-1-sulfonate
- Test material form:
- solid: particulate/powder
- Details on test material:
- light yellow powder
Constituent 1
additive 1
impurity 1
impurity 2
Results and discussion
Main ADME resultsopen allclose all
- Type:
- absorption
- Results:
- dermal 10 %; oral 100%; inhalative 10%
- Type:
- distribution
- Results:
- no statement possible based on available data
- Type:
- metabolism
- Results:
- the substance may be target of typical PhaseI and Phase II enzymes
- Type:
- excretion
- Results:
- renal and fecal excretion seem possible, excretion by inhalation does not seem to be relevant
Any other information on results incl. tables
Data from in vitro or in vivo studies, which were designed to identify the toxicokinetic properties of the substance, are not available. This means, that absorption, distribution, metabolism and excretion (ADME) can only be derived from available physical-chemical data.
To estimate the toxicokinetic properties of the substance the following information was considered (cited from IUCLID5 data file, section 4):
Parameter |
Value used for CSR |
Molecular weight |
218,20 g/Mol |
Melting point |
Decomposition > 170°C |
Boiling point |
|
Density |
1.5013 g/cm3 |
Vapor pressure |
0.000205 Pa (at 20 °C) |
Partition coefficient n-octanol/water (log Pow) |
-1.51 (> 0,04 < 0,09) |
Water solubility |
781.1 g/L (at 20 °C) |
pH |
12 (aqueous solution) |
pKa |
11.004 |
Particle size |
|
Absorption:
Based on above data the substance may be absorbed through the skin, but the low log Pow and the highly ionisation (pKa: 11.0004) indicate only limited dermal penetration potential (criteria for 100%: molecular weight < 500 g/Mol, -1 > log Pow< 4, see EUROPEAN COMMISSION HEALTH & CONSUMER PROTECTION DIRECTORATE-GENERAL: Guidance Document on Dermal AbsorptionSanco/222/2000 rev. 7 19 March 2004).
For exposure assessments a value of 10 % of absorption after dermal exposure may be appropriate. Due to the high pH and the impurity of Sodium hydroxide local effects to the skin are possible.
The uptake after direct inhalation of the substance may be of low relevance due to the fact that the substance is imported and placed on the market as aqueous solution.
Uptake by inhalation after evaporation of solvent is unlikely, the substance is a solid at room temperature and decomposes at elevated temperatures (above 170 °C) and has a very low vapour pressure.
The absorption after oral ingestion cannot be calculated due to lack of data; by default an absorption of 100 % may be appropriate, until specific data will be available, although such a high absorption is rather unlikely.
Distribution:
Due to the fact that the substance is hydrophilic no body compartment can be identified as target. It seems to be unlikely that the substance easily crosses blood-tissue-barriers. The high water solubility indicates a prevalence in aqueous organs like blood and in intercellular liquids.
Due to the low log Pow the substance has no potential for bioaccumulation.
Metabolism and Excretion:
Taking into account the structural elements of the formula it follows that Phase I and Phase II metabolic reactions can occur:
The terminal double bond is a typical target for Phase I reactions leading to an epoxide or diol.
The Hydroxyl-group is known for its typical reaction with Phase II Enzymes like sulfotransferases, acetyltransferases and for glucoronidation. The substance may also be subject to glutathione (GSH) conjugation.
All of these reactions will increase the high water solubility of the substance and improve urinary excretion, which may be the most relevant way of excretion for this substance.
But even without metabolic conversion, a renal excretion of the unchanged molecule is possible and likely.
Another relevant pathway for excretion may be by feces, especially for the fraction, which has not been absorbed in the gastrointestinal tract after oral uptake.
Excretion by exhalation does not seem to be relevant.
Applicant's summary and conclusion
- Conclusions:
- Based on the physicochemical data the toxicokinetic properties of Sodium 3-(allyloxy)-2-hydroxypropanesulphonate (HAPS)
are assesssed. - Executive summary:
Absorption: for the oral route, an absorption of 100% is assumed,
for the inhalative and dermal route no relevant absorption is estimated and 10% are assumed.
Distribution: no information
Metabolism and Excretion: Phase I and Phase II reactions may occur.
Renale and fecal excretion are the prominent excretion routes.
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