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Diss Factsheets
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EC number: 464-320-6 | CAS number: 423772-95-6
- 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:
- 04/14/2020
- 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:
- 1. SOFTWARE
EPI Suite v4.11
2. MODEL (incl. version number)
KOWWIN v1.69
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O1CC(O)C(O)C(O)C1OCC(CCCCCCCC)CCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See the QMRF and QPRF attached documents in the section "attached justification"
- Defined endpoint: Physicochemical properties: Log Octanol-Water partition coefficient (log KOW) (unitless)
- Unambiguous algorithm: See the QMRF and QPRF attached documents in the section "attached justification"
- Defined domain of applicability: See the QMRF and QPRF attached documents in the section "attached justification"
The applicability domain is based on the maximum number of instances of that a fragment can
be used in a chemical (based on the training and validation set) and on molecular weight.
The program gives an automatic warning when the applicability domain is exceeded.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Due to the nature of the modelisation method (fragmental approach) to the best of our knowledge
there is no method to quantify the uncertainty of the prediction. No uncertainty measure is
provided by the model.
- Mechanistic interpretation:
KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant"
method, a structure is divided into fragments (atom or larger functional groups) and coefficient
values of each fragment or group are summed together to yield the log P estimate. KOWWIN
methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.
5. APPLICABILITY DOMAIN
See the QMRF and QPRF attached documents in the section "attached justification"
6. ADEQUACY OF THE RESULT
The test item falls within the applicability domain of the model and was therefore reliably predicted for its log KOW. - Qualifier:
- according to guideline
- Guideline:
- other: OECD (2004b). Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models.
- Deviations:
- not applicable
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 7.69
- Temp.:
- 25 °C
- pH:
- ca. 7
- Conclusions:
- The test item falls within the applicability domain of the model and was therefore reliably predicted for its log KOW.
Therefore, this endpoint value can be considered valid and fit for purpose.
The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) of the test item was determined as 7.69.
Reference
Description of key information
The log KOW has been predicted using the model KOWWIN (v1.69) from EPI Suite software (v4.11) which provides a quantitative prediction of OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) for the test item.
The log KOW is calculated as: 7.69.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.69
- at the temperature of:
- 25 °C
Additional information
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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