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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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EC number: - | 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 09 March 2023
- Reliability:
- 1 (reliable without restriction)
- Justification for type of information:
- 1. SOFTWARE
OPERA
2. MODEL (incl. version number)
OPERA v2.9
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Na+].[Na+].CCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O
[Na+].[Na+].CCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O
[Na+].[Na+].CCCCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O
[Na+].[Na+].CCCCCCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF - Principles of method if other than guideline:
- - Software tool(s) used including version: Opera v2.9
- Model(s) used: OPERA-model for OPERA-model for Octanol-water partition coefficient
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Monoglycosides are the predominant species. Disodium C10, C12, C14 and C16 alkyl mono-glycosides were studied.
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 1.04 - <= 2.01
- Temp.:
- 25 °C
- pH:
- >= 6 - <= 8
- Conclusions:
- The Log Kow ranged from 1.04 (Disodium C12 alkyl mono-glycoside hydroxypropyl citrate) to 2.01 (Disodium C16 alkyl mono-glycoside hydroxypropyl citrate).
- Executive summary:
The Log Kow was modelled using OPERA v2.9 and ranged from 1.04 (Disodium C12 alkyl mono-glycoside hydroxypropyl citrate) to 2.01 (Disodium C16 alkyl mono-glycoside hydroxypropyl citrate).
Reference
Description of key information
The Log Kow was modelled using OPERA v2.9 and ranged from 1.04 (Disodium C12 alkyl mono-glycoside hydroxypropyl citrate) to 2.01 (Disodium C16 alkyl mono-glycoside hydroxypropyl citrate).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.01
Additional information
Due to the fact that the substance is a UVCB surfactant, for which none of the experimental methods is well suited to measure the log Kow, the key value for chemical safety assessment is derived using QSAR. An overview of the experimental methods and their limitations for this substance:
HPLC method:
-Not suitable for surfactants and for switterionic substances
Flask method:
-Not suitable for surface active substances
-Not suitable for substances with many constituents
-Quantitative determination of the substance concentration in water and octanol is not possible
Calculation method:
-Not suitable as calculations are not possible for all constituents
-Not suitable for substances with many constituents, leading to a broad range with limited use
-Not suitable for salts
-Unreliable as it was shown that different calculation methods gave different results
Slow stirring method:
-Not suitable for substances with many constituents
-Quantitative determination of the substance concentration in water and octanol is not possible
Estimation method:
-Technically not possible to determine a reliable estimate of the log Kow for this UVCB. The substance is highly soluble in water but is viscous and starts to gel at higher concentrations making a reliable estimate difficult to determine.
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