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Diss Factsheets
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EC number: 947-427-7 | CAS number: -
- 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
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018-01-24
- 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:
- see attached justification for QSAR
1. SOFTWARE
EPISUITE v4.11
2. MODEL (incl. version number) PCKOCWIN (version 2)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: see field "Specific details on test material used for the study"
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information about the used model please refer to the attached justification.
5. APPLICABILITY DOMAIN
For detailed information about the used model please refer to the attached justification.
6. ADEQUACY OF THE RESULT
For detailed information about the used model please refer to the attached justification. - Principles of method if other than guideline:
- - Software tool(s) used including version: EPI SuiteTM v4.1
- Model(s) used: PCKOCWIN (version 2)
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Type of method:
- other: QSAR prediction PCKOCWIN (version 2)
- Media:
- other: QSAR prdiction
- Specific details on test material used for the study:
- SMILES code used for calculation:
Mono-C18-glucoside
C1(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1
Mono-C16-glucoside
C1(OCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1
Di-C18-glucoside
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCCCC))C2(O))C2O)C1O
Di-C16-glucoside
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCC))C2(O))C2O)C1O
Tri-C16-glucoside
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O
Tri-C18-glucoside
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O - Key result
- Type:
- log Koc
- Value:
- 3.61 dimensionless
- Temp.:
- 25 °C
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR method
- Conclusions:
- The logKoc for the substance was calculated to be 3.61 at 25 °C.
- Executive summary:
For the main components of Glucose, reaction products with alcohols C16-18, the logKoc was estimated with PCKOCWIN (version 2) at 25 °C.
Two models were used and the weighted mean logKoc for these components were 2.36 (logKoc from logKow) and 3.61 (MCI, molecular connectivity index). The MCI value is considered as more reliable.
Reference
Name of component |
logKoc from logKow |
logKoc from MCI |
content-share assumption: C16/C18=1 |
Molecul.weigh t |
sum formula |
SMILES |
Mono-C18-glucoside (Source: danish qsar) |
3,15113 |
3,8383 |
0,3505 |
432,65 |
C24 H48 O6 |
C1(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1 |
Mono-C16-glucoside (Source: danish qsar) |
2,6092 |
3,317 |
0,3505 |
404,59 |
C22 H44 O6 |
C1(OCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1 |
Di-C18-glucoside, Source: KOCWIN v2.00 |
2,456 |
4,825 |
0,085 |
594.79 |
C30 H58 O11 |
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCCCC))C2(O))C2O)C1O |
Di-C16-glucoside, Source: KOCWIN v2.00 |
1,9136 |
4,3036 |
0,085 |
566.94 |
C28 H54 O11 |
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCC))C2(O))C2O)C1O |
Tri-C16-glucoside, Source: KOCWIN v2.00 |
-0,8175 |
5,2505 |
0,0295 |
728.88 |
C34 H64 O16 |
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O |
Tri-C18-glucoside, Source: KOCWIN v2.00 |
-0,2754 |
5,7718 |
0,0295 |
756.93 |
C36 H68 O16 |
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O |
Weighted mean logKoc |
2,36 |
3,61 |
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Description of key information
For the main components of Glucose, reaction products with alcohols C16-18, the logKoc was estimated with PCKOCWIN (version 2) at 25 °C.
Two models were used and the weighted mean logKoc for these components were 2.36 (logKoc from logKow) and 3.61 (MCI, molecular connectivity index) respective 2.98 as mean of the two results.
The key value given below is calculated for 25 °C, not 20 ° as named in the header.
Key value for chemical safety assessment
- Koc at 20 °C:
- 3.61
Additional information
[LogKoc: 0.558]
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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