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Diss Factsheets
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EC number: 214-703-7 | CAS number: 1187-93-5
- 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:
- 2012
- 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
- Remarks:
- Documented QSAR from a well established program. Assessment of applicability domain has been made.
- Justification for type of information:
- QMRF and QPRF are attached
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6
- Principles of method if other than guideline:
- The following literature describes the program and method:
1. Atom/fragment contribution method for estimating octanol-water partition coefficients. Meylan, W.M. and P.H. Howard, J. Pharm. Sci., 1995, 84, 83-92.
2. An approach to determining applicability domains for QSAR group contribution models: An analysis of SRC KOWWIN Nikolova-Jeliazkova, N. and Jaworska, J., ATLA, 2005, 33, 461-470.
3. A comparison of commercially available software for the prediction of partition coefficient”, Dearden J.C., Netzeva T.I., Bibby R. in Designing Drugs and Crop Protectants: Processes, Problems and Solutions, Ford M., Livingstone D., Dearden J. and van de Waterbeemd H. (Eds.), Blackwell, Oxford, 2003, p168-169. - GLP compliance:
- no
- Type of method:
- other: Calculated with KOWWIN 1.67a
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILE: FC(F)(F)OC(F)=C(F)F
- Analytical method:
- other: not applicable
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.42
- Remarks on result:
- other: KOWWIN predictions do not account for temperature or pH.
- Conclusions:
- The prediction is considered reliable.
Reference
The KOWWIN training set spans a log Kowrange of -4.57 to 8.19. The predicted log Kowfalls within this range.
The KOWWIN training set of 2447 compounds covers the molecular weight range 18 - 720 g/mol, average 200 g/mol. The test substance (166 g/mol) falls within that range.
The identified fragments are well represented within the training set (training set fragments are listed in the KOWWIN Help, Appendix D
Description of key information
The Log Kow of PMVE was predicted by QSAR to be 1.42. (KOWWIN v1.67a, EPISUITE v4.00)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.42
Additional information
Because the gaseous nature of PMVE several technical difficulties are anticipated in experimentally determine the partition coefficient of the substance and, consequently, in obtaining meaningful results. The experimental determinaiton was therefore not performed. However, the Kow is a key properties for environmental fate assessment and therefore the Log Kow was estimated by QSAR (KOWWIN model v.1.67a, EPI Suite v 4.0). The model and the prediction were evaluated for reliability and judged suitable for the use in risk assessment.
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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