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Diss Factsheets
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EC number: 609-496-9 | CAS number: 379685-94-6
- 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:
- weight of evidence
- Study period:
- 23-01-2018
- 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 the attached justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance QSARs R.6
- Version / remarks:
- 2008
- Principles of method if other than guideline:
- The model is based on the atom/fragment contribution theory
- GLP compliance:
- no
- Specific details on test material used for the study:
- Smile : CCOC(=O)(CNC(=O)(C(C(C)C)N(C(=O)(C))c1cccc(c1)C(F)(F)F))
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.92
- Remarks on result:
- other: QSAR prediction
- Details on results:
- KOWWIN predicted that, taking into account the structure of the target substance, its Log Kow is equal to 2.92.
- Conclusions:
- KOWWIN predicted that, taking into account the structure of the target substance, its Log Kow is equal to 2.92.
- Executive summary:
The Kow of the test item was predicted using EPI Suite software v.4.11 (2012). KOWWIN predicted that the test item (smile based prediction) has a logKow of 2.92. The prediction is considered reliable, as the test item is inside the applicability domain of the model.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 23-01-2018
- 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 the attached justification
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance QSARs R.6 (2008)
- Principles of method if other than guideline:
- The model is a consensus model based on two components, ALogP and MLogP.• ALogP is the Ghose-Crippen-Viswanadhan LogP and consists of a regression equation based on the hydrophobicity contribution of 120 atom types (Ghose AK, Crippen, 1986, 1987; Viswanadhan et al., 1989).• MLogP is the Moriguchi LogP and consists of a regression equation based on 13 structural parameters (Moriguchi et al., 1992).
- GLP compliance:
- no
- Specific details on test material used for the study:
- Smile : CCOC(=O)(CNC(=O)(C(C(C)C)N(C(=O)(C))c1cccc(c1)C(F)(F)F))
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.83
- Remarks on result:
- other: QSAR prediction
- Details on results:
- VEGA predicted that, taking into account the structure of the target substance, its Log Kow is equal to 2.83.
- Conclusions:
- VEGA predicted that the test item (smile based prediction) has a logKow of 2.83.
- Executive summary:
The Kow of the test item was predicted using VEGA v.1.0.4. VEGA predicted that the test item (smile based prediction) has a logKow of 2.83. The prediction is considered reliable, as the test item is inside the applicability domain of the model.
Referenceopen allclose all
Description of key information
A WOE approach is applied for estimating the log Kow of the test item. 2 QSAR predictions are performed (SMILE based prediction), using EPI Suite (KOWWIN) and VEGA (LogP). For both QSAR, the test item is considered into the applicability domain of the model. The log Kow of the test item is predicted to be equal to 2.92 and 2.83, by KOWWIN and LogP, respectively. As a consequence, based on both QSAR predictions, the log Kow of the test item is considered equal to 2.87 (mean value of both predictions).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.87
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.