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EC number: 944-825-2 | 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:
- supporting study
- Study period:
- 2017
- 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
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P.
Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations. - Type:
- log Pow
- Partition coefficient:
- > 5.69 - <= 21.82
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Log Kow (KOWWIN v1.68 estimate) = range 5.69 - 14.16
- Executive summary:
The partition coefficient of the substance itself (a UVCB substance) is not available, therefore the partition coefficint values of the major constituents were estimated with EPISUITE 4.11 -KOWIN 1.68.
Log KOW = 14.16
Log KOW = 5.69
Log KOW = 12.84
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- December 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- algebric calculation of the log of the ratio of solubility in octanol and solubility in water of target substance, experimentally determinated.
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Ester B is a white solid wax, to test its solubility in water and in ocatanol it was pulverised.
- Analytical method:
- other: algebric calculation of log solublity ratio
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.06
- Temp.:
- 20 °C
- pH:
- ca. 6.2
- Conclusions:
- ESTER B logP(ow) is about 5.06
- Executive summary:
The partition coefficient of Ester B was calculated by the ratio of solubilities in both water and in octanol, experimentally determined for the test material at 20 °C.
Using the flask method, the solubility of the test item in octanol was found to be between 39.7 to 43 g/L. The octanol solubility used in the Log POWcalculation was 43 g/L, with a conservative approach.
Water solubility of Ester B was evaluated with a preliminary test and a final test. The median final solubility of Ester B was found to be 0.37 mg/L at 20 °C and pH 6.2.
Based on the solubility of the substance in octanol and water, the partition coefficient (Log POW) of Ester B is considered to be about 5.06 at 20 °C, as expected, showing lipophilicity.
Referenceopen allclose all
The partition coefficient of the substance itself (UVCB) and the similar substances and constituents were estimated with EPISUITE 4.11 -KOWIN 1.68.
Diglyceryl distearate
OC(COCC(O)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 14.16
Digyceryl stearate
OC(COCC(O)COC(=O)CCCCCCCCCCCCCCCCC)CO
Log Kow (KOWWIN v1.68 estimate) = 5.69
Diglyceryl tristearate
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC CCCCCC
Log Kow (KOWWIN v1.68 estimate) = 21.82
1,2-Propanediol, 3,3'-oxybis
OCC(O)COCC(O)CO
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -2.77
stearic acid
O=C(O)CCCCCCCCCCCCCCCCC
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.94
Log Kow (Exper. database match) = 8.23
Exper. Ref: SANGSTER (1993)
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.06
- at the temperature of:
- 20 °C
Additional information
The partition coefficient value (log POW) of Ester B was calculated by the ratio of solubilities in water and in octanol, experimentally determined fot the test material at 20 °C.
Using the flask method, the solubility of the test item in octanol was found to be between 39.7 to 43 g/L. The octanol solubility used in the Log POW calculation was 43 g/L, with a conservative approach.
Water solubility of Ester B was evaluated with a preliminary test and a final test. The median final solubility of Ester B was found to be 0.37 mg/L at 20 °C and pH 6.2.
Based on the solubility of the substance in octanol and water, the partition coefficient (Log POW) of Ester B is considered to be about 5.06 at 20 °C.
According to ECHA REACH Regulation 1907/2006 guidance Log Kow can be calculated, if experimental testing including estimation from the individual solubilities is not possible, log Kow must normally be calculated by an appropriate numeric method based on the molecule’s structure. The calculated value for log P as well as details of the calculation method shall be provided.
The substance is a really lipofilic UVCB substance, with an estimated Log Kow > 8.3, therefore difficult to detect (applicability domain).
The estimated Log Kow (KOWWIN v1.68 estimate)is in the range > 5.69 - <= 21.82
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