Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 429-900-5 | CAS number: 82356-51-2
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Run on 2013-03
- 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:
- The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Justification for type of information:
- 1. SOFTWARE
EPI SuiteTM (v4.1)
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1CCCCCCCCC/C=C/CC(C)C1;
O=C1CCCCCCC/C=C/CCCC(C)C1;
O=C1CCCCCCCCCC/C=C\C(C)C1.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[See attached QMRF]
5. APPLICABILITY DOMAIN
[See attached QPRF]
The substance is within the domain of the KOCWIN model based on its molecular weight and fragment presents. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QMRF/QPRF
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - log Kow : 5.52 (experimental value)
- Test temperature:
- Not applicable
- Details on study design: HPLC method:
- Not applicable
- Details on sampling:
- Not applicable
- Details on matrix:
- Not applicable
- Details on test conditions:
- Not applicable
- Computational methods:
- KOCWIN v2.00
- Key result
- Type:
- Koc
- Value:
- 6 182 L/kg
- Remarks on result:
- other: MCI method
- Key result
- Type:
- log Koc
- Value:
- 3.791 dimensionless
- Remarks on result:
- other: MCI method
- Key result
- Type:
- Koc
- Value:
- 14 930 L/kg
- Remarks on result:
- other: Kow method
- Key result
- Type:
- log Koc
- Value:
- 4.174 dimensionless
- Remarks on result:
- other: Kow method
- Details on results (HPLC method):
- Not applicable
- Adsorption and desorption constants:
- Not applicable
- Recovery of test material:
- Not applicable
- Concentration of test substance at end of adsorption equilibration period:
- Not applicable
- Concentration of test substance at end of desorption equilibration period:
- Not applicable
- Transformation products:
- not measured
- Details on results (Batch equilibrium method):
- Not applicable
- Statistics:
- Not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- The estimated adsorption coefficient were 6182 L/kg (log Koc = 3.79) and 14930 L/kg (log Koc = 4.17), calculated from the MCI and log Kow methodologies respectively, with an experimental log Kow value at 5.52.
- Executive summary:
The adsorption coefficient (Koc) of the substance was estimated using the KOCWIN v2.00 QSAR model available from the US EPA.
The estimated adsorption coefficient were 6182 L/kg (log Koc = 3.79) and 14930 L/kg (log Koc = 4.17), calculated from the MCI and log Kow methodologies respectively, with an experimental log Kow value at 5.52.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- Run on 2013-03
- 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
- Remarks:
- The value is not an experimental result, however the derivation of Koc from Kow values as described in the TGD (2003) is reported as a usable valid model by ECHA, which fulfilled all OECD principles.
- Justification for type of information:
- 1. SOFTWARE
None. Technical Guidance Document (2003)
2. MODEL (incl. version number)
None.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
LOG KOW: 5.52 (experimental value)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See details in the Endpoint Study Record
5. APPLICABILITY DOMAIN
See details in the Endpoint Study Record
6. ADEQUACY OF THE RESULT
See details in the Endpoint Study Record - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See "Any other information on results incl. tables".
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - log Kow : 5.52 (experimental result)
- Test temperature:
- Not applicable
- Details on study design: HPLC method:
- Not applicable
- Details on sampling:
- Not applicable
- Details on matrix:
- Not applicable
- Details on test conditions:
- Not applicable
- Computational methods:
- Not applicable
- Key result
- Type:
- log Koc
- Value:
- 4.571 dimensionless
- Remarks on result:
- other: Chemical class: Predominantly hydrophobics; log Koc = 0.81*log Kow + 0.10
- Details on results (HPLC method):
- Not applicable
- Adsorption and desorption constants:
- Not applicable
- Recovery of test material:
- Not applicable
- Concentration of test substance at end of adsorption equilibration period:
- Not applicable
- Concentration of test substance at end of desorption equilibration period:
- Not applicable
- Transformation products:
- not measured
- Details on results (Batch equilibrium method):
- Not applicable
- Statistics:
- Not applicable
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated adsorption coefficient of the substance is 37 256 L/kg (log Koc = 4.57), with an experimental log Kow at 5.52.
- Executive summary:
The derivation of Koc from Kow values as described in the TGD (2003) is reported as a usable valid model by ECHA, which fulfilled all OECD principles. Based on the chemical class of predominantly hydrophobics, the estimated adsorption coefficient of the substance is 37 256 L/kg (log Koc = 4.57), with an experimental log Kow at 5.52.
Referenceopen allclose all
Koc estimate from MCI:
First order Molecular Connectivity Index : ......................8.288
Non-corrected log Koc (0.5213 MCI + 0.60) : ...............4.9202
Fragment correction(s) : 1 Ketone (-C-CO-C-): ...........-1.1290
Corrected log Koc : ............................................................3.7911
Estimated Koc = 6182 L/Kg
Koc estimate frol Log Kow:
Log Kow (used entered): ............................................................5.52
Non-corrected log Koc (0.55313 log Kow + 0.9251): ............3.9784
Fragment correction(s): 1 Ketone (-C-CO-C-): .......................0.1956
Corrected log Koc: .......................................................................4.1740
Estimated Koc = 14930 L/Kg
The derivation of Koc from Kow values as described in the TGD (2003) is reported as a usable valid model by ECHA, which fulfilled all OECD principles:
1.A defined endpoint:
Adsorption coefficient (Koc).
2. An unambiguous algorithm:
19 models have been developed for different chemical classes (see table 4 of the TGD part III). The chemical class “predominantly hydrophobics” is defined as compounds containing only carbon, hydrogen and halogen (F, Cl, Br, I) atoms, “nonhydrophobic chemicals” being all chemicals that cannot be classified as predominantly hydrophobics. Fourteen class-specific QSAR models were produced for all nonhydrophobic classes of chemicals, in order to give more appropriate equations. The test substance is considered pred ominantly hydrophobics. The corresponding equation is log Koc = 0.81*log Kow + 0.10
3.A defined domain of applicability:
The applicability domain of the sorption models developed by Sabljic and Güsten (1995) depends on the considered chemical class, and is based on logKow range (see table 5 of the TGD part III). The substance is within the validity domain of predominantly hydrophobics.
4.Appropriate measures of goodness-of-fit, robustness and predictivity:
For predominantly hydrophobics: n (number of data) = 81; R² (correlation coefficient) = 0.89; s.e. (standard error of estimate) = 0.45.
5.A mechanistic interpretation, if possible:
No data
Description of key information
Weight of Evidence approach, geometric mean of QSAR/calculated results:
Koc = 15 094 L/Kg
log Koc = 4.18
Immobile in soils (according to P.J. McCall et al., 1980).
Key value for chemical safety assessment
- Koc at 20 °C:
- 15 094
Additional information
The adsorption coefficient of the substance was determined using two valid QSAR, recommended by the ECHA guidance document on information requirements. The first model is KOCWIN v2.00, available from the US EPA. The adsorption coefficient (Koc) was estimated to be 6182 L/kg (log Koc = 3.79) and 14930 L/kg (log Koc = 4.17), calculated from the MCI and log Kow methodologies respectively, using an experimental log Kow value at 5.52. The second model is TGD (2003). Based on the chemical class of predominantly hydrophobics, the estimated adsorption coefficient of the substance is 37 256 L/kg (log Koc = 4.57), with an experimental log Kow at 5.52.
In conclusion, the Koc of the substance is estimated to be 15094 L/kg, corresponding to a log Koc at 4.18 (geometric mean of QSAR results).
Considering the sensitivity analysis of log Koc on PEC and RCR, the expected likely variation interval of an experimental log Koc determination and that the risk would remain acceptable, it is not deemed relevant to perform any experimental study (see attached report for details).
[LogKoc: 4.18]
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.