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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 224-167-6 | CAS number: 4221-98-1
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-03
- 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
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Principles of method if other than guideline:
- Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: C1=C(C)C=CC(C(C)C)C1
- Test organisms (species):
- other: fish
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured logPow: 5.74
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF Program (v3.01), EpiSuite v4.11
- Result based on measured log Pow of: Estimated Log BCF = 3.454 (BCF = 2846 L/kg wet-wt) - Key result
- Type:
- BCF
- Value:
- 2 846 L/kg
- Basis:
- not specified
- Remarks on result:
- other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).
- Details on kinetic parameters:
- Biotransformation half-life (days): 6.717
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 0.1032
The substance is within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b). - Validity criteria fulfilled:
- yes
- Conclusions:
- Using BCFBAF v3.01 the BCF value of the test item was calculated to be 2846.0 L/kg. The substance is within the applicability domain of the model.
- Executive summary:
The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 2846.0 L/kg (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for theregulatory purpose.
For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Reference
BCFBAF Program (v3.01) Results:
SMILES : C1=C(C)C=CC(C(C)C)C1
CHEM : 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (R)-
MOL FOR: C10 H16
MOL WT : 136.24
Summary Results
Log BCF (regression-based estimate): 3.45 (BCF = 2.85e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 6.72 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.67 (BAF = 4.64e+003 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.74 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction: No Applicable Correction Factors
Estimated Log BCF = 3.454 (BCF = 2846 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE |
NUM |
LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
Methyl [-CH3] |
0.2451 |
0.7353 |
Frag |
1 |
-CH- [linear] |
-0.1912 |
-0.1912 |
Frag |
1 |
-CH2- [cyclic] |
0.0963 |
0.0963 |
Frag |
1 |
-CH - [cyclic] |
0.0126 |
0.0126 |
Frag |
3 |
-C=CH [alkenyl hydrogen] |
0.0988 |
0.2965 |
Frag |
3 |
-C=CH [alkenyl hydrogen] |
0.0000 |
0.0000 |
L Kow |
* |
Log Kow = 5.74 (user-entered) |
0.3073 |
1.7641 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.3494 |
Const |
* |
Equation Constant |
|
-1.5371 |
RESULT |
LOG Bio Half-Life (days)
|
0.8272 |
||
RESULT |
Bio Half-Life (days) |
6.717 |
||
NOTE |
Bio Half-Life Normalized to 10 g fish at 15 deg C |
|
Biotransformation Rate Constant:
kM (Rate Constant): 0.1032 /day (10 gram fish)
kM (Rate Constant): 0.05803 /day (100 gram fish)
kM (Rate Constant): 0.03263 /day (1 kg fish)
kM (Rate Constant): 0.01835 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.355 (BCF = 2263 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.666 (BAF = 4639 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.477 (BCF = 3002 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.983 (BAF = 9612 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.511 (BCF = 3245 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.187 (BAF = 1.539e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.275 (BCF = 1.884e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.120 (BAF = 1.317e+006 L/kg wet-wt)
Description of key information
The BCF of the substance was calculated to be 2846.0 L/kg (worst case value from different QSARS).
Key value for chemical safety assessment
- BCF (aquatic species):
- 2 846 L/kg ww
Additional information
Discussion
The bioconcentration factor of the test item for aquatic species (fish) was calculated by three different QSAR models (US EPA T.E.S.T. v4.2.1, EPIWIN BCFBAF v3.01 and VEGA v1.1.4 CAESAR v2.1.14) falling in its applicability domain. The results of the QSAR predictions were assessed in a weight of evidence approach, following worst case assumption.
Using BCFBAF v3.01 the BCF value of the test item was calculated to be 2846.0 L/kg. The substance is within the applicability domain of the model.
Using T.E.S.T. v4.2.1 the BCF value of the test item was calculated to be 714.42 L/kg. The substance is within the applicability domain of the model.
Using VEGA v1.1.4 (CAESAR v2.1.14) the BCF value of the test item was calculated to be 233 L/kg. The substance is within the applicability domain of the model.
In a worst-case approach, the BCF of the test item was determined to be 2846.0 L/kg (value calculated with BCFBAF v3.01). According to section 1 of Annex XIII to the Regulation (EC) 1907/2006 (REACH), this result passes the threshold value for bioaccumulative properties of >2000 L/kg, but it does not fulfil the vB criterion of > 5000 L/kg. The values determined by the QSAR models US EPA T.E.S.T. v4.2.1 and VEGA v1.1.4 (714.42 L/kg and 233 L/kg, respectively), even fall below the B criterion of > 2000 L/kg and thus, they do not indicate a bioaccumulative potential of the substance (neither vB nor B). In conclusion, following a conservative approach, the substance is considered to be bioaccumulative (B), but not very bioaccumulative (vB) according to Regulation (EC) 1907/2006.
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of bioaccumulation potential, (Q)SAR results were used for bioaccumulation: aquatic / sediment. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint is sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on bioaccumulation are not provided.
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.