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Diss Factsheets
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EC number: 209-527-2 | CAS number: 584-03-2
- 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
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Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 25-Mar-20
- 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:
- Please refer to attached justification.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- -Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.), Boca Raton, FL: Lewis Publishers (ISBN 1-56670-456-1).
-Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
-Sabljic, A. 1984. Predictions of the nature and strength of soil sorption of organic pollutants by molecular topology. J. Agric. Food Chem. 32:243-246
-SRC. 1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219 - Specific details on test material used for the study:
- SMILES:
CCC(CO)O - Key result
- Type:
- log Koc
- Value:
- 0.268 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Remarks:
- log Kow method
- Type:
- log Koc
- Value:
- -0.572 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Remarks:
- MCI method
- Conclusions:
- The soil adsorption/desorption coefficient (log Koc) of the test substance was predicted to be 0.268 (KOCWIN: log Kow method).
- Executive summary:
The soil adsorption/desorption coefficient of the test item was predicted using a QSAR approach (KOCWIN v2.00; integrated in the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11). In accordance with ECHA’s Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint Specific Guidance (Version 6.0, July 2017), Section R.7.1.15.4, it is suitable to use a QSAR predicted value to fulfil this endpoint under certain circumstances, for the tonnage band under which the substance is to be registered (Annex VIII).
Two predictions were performed using KOCWIN: the log Kow method and the MCI method. In both instances, the test item was within the molecular weight domain of the models training set. Furthermore, surface activity was ruled out following structural assessment. The accuracy of the prediction was refined using the log Kow derived from an experimental study (OECD 117; see Watanabe, 2017), where the log Kow value was determined to be < 0.3. A log Kow value of 0.3 was used for the KOCWIN model run.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be 0.268 using the log Kow method.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be -0.572 using the MCI method.
Reference
KOCWIN predicted that the test substance has a log Koc of:
Log Koc |
|
Log Kow method |
MCI method |
0.268 |
-0.572 |
Description of key information
The soil adsorption/desorption coefficient of the test item was predicted using a QSAR approach (KOCWIN v2.00; integrated in the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11). In accordance with ECHA’s Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint Specific Guidance (Version 6.0, July 2017), Section R.7.1.15.4, it is suitable to use a QSAR predicted value to fulfil this endpoint under certain circumstances, for the tonnage band under which this substance is to be registered (Annex VIII).
Two predictions were performed using KOCWIN: the log Kow method and the MCI method. In both instances, the test item was within the molecular weight domain of the models training set. Furthermore, surface activity was ruled out following structural assessment. The accuracy of the prediction was refined using the log Kowderived from an experimental study (OECD 117; see Watanabe, 2017), where the log Kow value was determined to be < 0.3. A log Kow value of 0.3 was used for the KOCWIN model run.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be 0.268 using the log Kow method.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be -0.572 using the MCI method.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1.854
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.
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