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EC number: 203-424-6 | CAS number: 106-69-4
- 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
Endpoint summary
Administrative data
Description of key information
The read-across approach conducted by the QSAR toolbox based on a comparison to the five identified nearest neighbors resulted in a negative prediction for the target chemical for the predicted endpoint EC3 (estimated concentration needed to produce a stimulation index of 3) in the in vivo LLNA.
A supporting QSAR analysis using Derek revealed a "nothing-to-report" result as the test item did not activate an alert or reasoning rule. For the endpoint of skin sensitisation, ‘nothing to report’ may be extrapolated to a negative prediction. Thus, the Derek prediction gives a strong hint for the absence of skin sensitizing properties of the test item and supports the negative read-across prediction of the QSAR toolbox.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (LLNA)
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
Read-across source entries were selected by analysis with the QSAR toolbox. The toolbox prediction report is attached to this study record.
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The analysis by the QSAR toolbox delivers the nearest neighbors (i.e. analogues) to the target chemical based on structural and functional similarities. The profile "Organic functional groups" with the target groups "alcohol" and " alkane, branched with secondary carbon" was used for the primary grouping. For subcategorization the profile "Protein binding by OASIS" with the target "No alert found" was used. A further subcategorization with the profile "Organic functional groups, nested" with the target groups "alcohol" and " alkane, branched with secondary carbon" and "overlapped groups" delivered the described five nearest neighbors that were used for the read-across analysis. The resulting group of chemicals is a structural homogenous group with no alerts for protein binding, and the target chemical is in domain of all profiles used so that the resulting prediction has a high level of confidence.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
In addition to the information on source and target chemicals provided in the test material sections and the data matrix by the QSAR toolbox, which is attached to this study record, information on basic substance properties are given here. Target and source chemicals are small molecules with a high water solubility and a low logPow.
TARGET:
1,2,6-Hexanetriol:
CAS No: 106-69-4
Molecular weigth: 134.17 Da
Water solubility: > 2000 g/L
logPow: -0.77 (predicted value, source EPISuite)
SOURCE:
Glycerol:
CAS No: 56-81-5
Molecular weigth: 92.094 Da
Water solubility: 1000 g/L (experimental and predicted value, source EPISuite)
logPow: -1.75 (experimental value); -1.65 (predicted value, source EPISuite)
SOURCE:
Isopropanol:
CAS No: 67-63-0
Molecular weigth: 60.095 Da
Water solubility: miscible with water (experimental value, source ChemSpider); 402.4 g/L (predicted value, source EPISuite)
logPow: 0.28 (predicted value, source EPISuite)
SOURCE:
Propylene glycol:
CAS No: 57-55-8
Molecular weigth: 76.094 Da
Water solubility: miscible with water (experimental value, source ChemSpider); 811.1 g/L (predicted value, source EPISuite)
logPow: -1.07 (experimental value); -0.78 (predicted value, source EPISuite)
SOURCE:
3-Isopropoxy-1,2-propanediol:
CAS No: 17226-43-6
Molecular weigth: 134.174 Da
Water solubility: 141.5 g/L (predicted value, source EPISuite)
logPow: -0.24 (predicted value, source EPISuite)
SOURCE:
2-Undecanol:
CAS No: 1653-30-1
Molecular weigth: 172.308 Da
Water solubility: 49.73 mg/L (predicted value, source EPISuite)
logPow: 4.21 (predicted value, source EPISuite)
3. ANALOGUE APPROACH JUSTIFICATION
The in vivo LLNA studies conducted with the five nearest neighbors, which are structurally similar and have similar physico-chemistry properties, show a unique pattern. All are clearly negative and did not show any potential for skin sensitzation. Thus, it can be concluded with a high level of confidence that the skin sensitization potential of the target chemical is adequately adressed with this read-across approach.
4. DATA MATRIX
Read-across source entries building the data matrix were selected by analysis with the QSAR toolbox. The toolbox data matrix is attached to this study record. - Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 429 (Skin Sensitisation: Local Lymph Node Assay)
- GLP compliance:
- no
- Type of study:
- mouse local lymph node assay (LLNA)
- Parameter:
- other:
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The read-across approach conducted by the QSAR toolbox based on a comparison to the five identified nearest neighbors resulted in a negative prediction with high confidence for the target chemical for the predicted endpoint EC3 in the in vivo LLNA. Thus, according to Regulation (EC) 1272/2008, the data are conclusive but not sufficient for classification.
Reference
The read-across approach conducted by the QSAR toolbox based on a comparison to the five identified nearest neighbors resulted in a negative prediction for the target chemical for the predicted endpoint EC3 (estimated concentration needed to produce a stimulation index of 3) in the in vivo LLNA.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The read-across approach conducted by the QSAR toolbox based on a comparison to the five identified nearest neighbors resulted in a negative prediction with high confidence for the target chemical for the predicted endpoint EC3 in the in vivo LLNA. Thus, according to Regulation (EC) 1272/2008, the data are conclusive but not sufficient for classification.
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.
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