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Diss Factsheets
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EC number: 208-645-1 | CAS number: 536-74-3
- 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:
- Decembre 2021
- 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 2.26
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 2.26.
No potential for bioaccumulation is anticipated. - Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.69, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated result is log Kow = 2.26
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data on partition coefficient of test item comes from an experimental study and is used in the experimental database of EPISuite. Even if the details on method are missing and the substance is not deeply identified, this is not considered critical for the assessment. Considering the EPISuite source as a model recommended by ECHA, validation applies with acceptable restrictions.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Data on Partition Coefficient comes from a secondary source (EPISuite). No information on TEST GUIDELINE available
- GLP compliance:
- not specified
- Type of method:
- other: Data on Partition coefficient comes from a secondary source (EPISuite). No information on TYPE OF METHOD available
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.53
- Remarks on result:
- other: No temperature/pH reported
- Conclusions:
- Experimental Partition coefficient (log Kow) = 2.53
- Executive summary:
Data on logKow of test item was determined during an experimental study of Hanch et Al. (1995).
The Partition coefficient (log Kow) of test item was 2.53.
Referenceopen allclose all
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |
Frag | 2 | #C [acetylenic carbon] | 0.1334 | 0.2668 | |
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 | |
Const |
| Equation Constant |
| 0.2290 | |
Log Kow = | 2.2598 |
No Experimental Value Adjustment was made.
Appendix D
|
| Training Set | Validation Set | ||
Fragment Descriptor | Coef | Max | Number | Max | Number |
#C [acetylenic carbon] | 0.1334 | 2 | 17 | 6 | 126 |
Aromatic Carbon | 0.2940 | 24 | 1790 | 30 | 8792 |
Description of key information
Partition coefficient (log Kow) = 2.53 (Hansch et Al. 1995)
Key value for chemical safety assessment
Additional information
A reliable experimental study was available, Hansch et Al (1995), used in the experimental database of EPISuite, a QSAR model recognized by ECHA. Experimental details are not available. Therefore this experimental result was supported by a calculated value, using KOWWIN (v1.69). This reslt is considered as a key result.
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.