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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
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- Remarks:
- QSAR estimation
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EPIWIN Suite, KOCWIN version 2.00 (2010) (©US EPA and in cooperation with Syracuse Research Corp., New York, USA)
2. MODEL (incl. version number)
KOCWIN version 2.00 (2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS 106-69-4
SMILES: OCC(O)CCCCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model KOCWIN estimates the KOC based on the molecular connectivity index (MCI) and based on the logKOW of the substance.
5. APPLICABILITY DOMAIN
The intended applicability domain are organic chemicals. The average molecular weight of the substances in the trainings set is 224 (min 32, max 665) and consists of 447 training substances. The validation set has an average molecular weight of 278 (min 73, max 504) and includes 158 substances. The molecular weight of the test substance is in the range of the training set and the validation set. Additionally, the fragment correction (aliphatic alcohol) which is applied for the test substance is commonly present in the data set.
6. ADEQUACY OF THE RESULT
The programme is commonly used to predict the adsorption coefficient and is recommended in the REACh practical guide "How to use and report (Q)SARs" (2016). The test substance falls in the applicability domain.
Data source
Referenceopen allclose all
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Title:
- EPI Suite version 4.10
- Year:
- 2 010
- Bibliographic source:
- KOCWIN v.2.00 (Lyman, 1990; Meylan et al., 1992; Sabljic, 1984))
Materials and methods
Test guideline
- Guideline:
- other: (Q)SAR calculation method
- Version / remarks:
- KOCWIN v 2.00 (2010)
- Principles of method if other than guideline:
- Calculated result with KOCWIN v2.00 software by using EPI Suite v.4.10 software package (©US EPA).
- GLP compliance:
- no
- Type of method:
- other: QSAR method
- Media:
- soil
Test material
- Reference substance name:
- Hexane-1,2,6-triol
- EC Number:
- 203-424-6
- EC Name:
- Hexane-1,2,6-triol
- Cas Number:
- 106-69-4
- Molecular formula:
- C6H14O3
- IUPAC Name:
- hexane-1,2,6-triol
- Test material form:
- liquid
- Details on test material:
- QSAR method by using calculation
Constituent 1
- Specific details on test material used for the study:
- SMILES : OCC(O)CCCCO
CAS: 106-69-4
Results and discussion
Adsorption coefficientopen allclose all
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 0.21 dimensionless
- Remarks on result:
- other: (Q)SAR estimation
- Remarks:
- KOC estimation from MCI
- Sample No.:
- #2
- Type:
- Koc
- Value:
- 1.621 L/kg
- Remarks on result:
- other: (QSAR estimation
- Remarks:
- KOC estimation from MCI
- Key result
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- -0.324 dimensionless
- Remarks on result:
- other: (Q)SAR estimation
- Remarks:
- KOC estimation from LogKow
- Sample No.:
- #4
- Type:
- Koc
- Value:
- 0.475 L/kg
- Remarks on result:
- other: (Q)SAR estimation
- Remarks:
- KOC estimation from LogKow
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculation of the adsorption coefficient of the test substance resulted in an logKOC based on the MCI method of 0.201 and an logKOC of -0.324 based on KOC estimation from logKow.
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