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EC number: 233-881-7 | CAS number: 10411-92-4
- 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: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Run on 2013-04
- Reliability:
- 1 (reliable without restriction)
- 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 bioconcentration factor (BCF) of the substance was evaluated with the most recent model from BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is within the domain of the Arnot-Gobas BCFBAF model based on the fragments present in the BCFBAF database.
- Justification for type of information:
- 1. SOFTWARE
EPISUITE v4.1
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O) OC1CCC(CC1)C(C)(C)C
log Pow: 4.8 (experimental result performed on a read-across substance, Givaudan 1996)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Bioconcentration Factor (BCF) and Bioaccumulation Factor (BAF).
- Unambiguous algorithm: BCFBAF v3.01 contains two methods for estimating BCFs. In this endpoint study record, the more relevant method is presented.
This method has been expanded to calculate both BCF as well as BAF for three general trophic levels of fish. This method is based on the multiple-linear regression-derived equation which is used by the BCFBAF program to estimate the kM Biotransformation Half-Life.
- Defined domain of applicability: The estimation domain for BCF is based on the number of instances given for each correction factor in any of the training set compounds, and the minimum and maximum values for molecular weight and log Kow.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Arnot-Gobas BCF and BAF statistics for the kM biotransformation half-life of the training dataset are; Number = 421 / r² = 0.821 / std deviation = 0.494 / avg deviation = 0.383. For the kM validation dataset; Number = 211 / r² = 0.734 / std deviation = 0.602 / avg deviation = 0.446.
- Mechanistic interpretation: no data
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See QMRF and QPRF in "Attached background material" and in "Any other information on materials and methods incl. tables" (the QMRF is only available for the former version of the QSAR model).
- GLP compliance:
- no
- Specific details on test material used for the study:
- - log Pow: 4.8 (experimental result performed on a read-across substance, Givaudan 1996)
- Radiolabelling:
- no
- Details on sampling:
- Not applicable
- Details on preparation of test solutions, spiked fish food or sediment:
- Not applicable
- Test organisms (species):
- no data
- Details on test organisms:
- Not applicable
- Test type:
- other: QSAR
- Water / sediment media type:
- not specified
- Hardness:
- Not applicable
- Test temperature:
- Not applicable
- pH:
- Not applicable
- Dissolved oxygen:
- Not applicable
- TOC:
- Not applicable
- Salinity:
- Not applicable
- Details on test conditions:
- Not applicable
- Nominal and measured concentrations:
- Not applicable
- Reference substance (positive control):
- no
- Details on estimation of bioconcentration:
- Not applicable
- Type:
- BCF
- Value:
- 234 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas method, including biotransformation rate estimates, upper trophic. log BCF = 2.369
- Type:
- BCF
- Value:
- 309.2 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas method, including biotransformation rate estimates, mid trophic. log BCF = 2.490
- Key result
- Type:
- BCF
- Value:
- 334.6 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas method, including biotransformation rate estimates, lower trophic. log BCF = 2.524
- Details on kinetic parameters:
- Not applicable
- Metabolites:
- Not applicable
- Results with reference substance (positive control):
- Not applicable
- Details on results:
- Based on the biodegradation potential of the substance, it's more relevant to consider the result including biotransformation rate estimates instead of the result assuming a biotransformation rate of zero.
- Reported statistics:
- Not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- The worst case Arnot-Gobas BCF for the substance is estimated at 334.6 L/Kg wet-wt (log BCF = 2.524), for the lower trophic, including biotransformation rate estimates.
- Executive summary:
The bioconcentration factor (BCF) of the substance was evaluated with the most recent model from BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is within the domain of the BCFBAF model based on the fragments present in the BCFBAF database.
Based on the biodegradation potential of the substance, it's more relevant to consider the result obtain with Arnot-Gobas Method, including biotransformation rate estimates instead of the result assuming a biotransformation rate of zero. The worst case Arnot-Gobas BCF for the substance is estimated at 334.6 L/Kg wet-wt (log BCF = 2.524), for the lower trophic, including biotransformation rate estimates.
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- Reliability:
- 1 (reliable without restriction)
- 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:
- 1. SOFTWARE
OASIS Catalogic v5.13.1.156
2. MODEL (incl. version number)
BCF base-line model v.03.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)OC1CCC(C(C)(C)C)CC1
log Pow: 4.8 (experimental result performed on a read-across substance, Givaudan 1996)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- BCF calculated using BCF base-line model.
See attached QMRF and QPRF. - GLP compliance:
- no
- Specific details on test material used for the study:
- - log Pow: 4.8 (experimental result performed on a read-across substance, Givaudan 1996)
- Radiolabelling:
- no
- Details on sampling:
- Not applicable
- Details on preparation of test solutions, spiked fish food or sediment:
- Not applicable
- Details on test organisms:
- Not applicable
- Test type:
- other: QSAR
- Water / sediment media type:
- not specified
- Hardness:
- Not applicable
- Test temperature:
- Not applicable
- pH:
- Not applicable
- Dissolved oxygen:
- Not applicable
- TOC:
- Not applicable
- Salinity:
- Not applicable
- Details on test conditions:
- Not applicable
- Nominal and measured concentrations:
- Not applicable
- Reference substance (positive control):
- no
- Details on estimation of bioconcentration:
- Not applicable
- Key result
- Type:
- BCF
- Value:
- 102 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: BCF corrected with mitigating factors
- Type:
- BCF
- Value:
- 3 741 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: BCF max, not accounting for mitigating factors
- Details on kinetic parameters:
- Not applicable
- Metabolites:
- Not applicable
- Results with reference substance (positive control):
- Not applicable
- Details on results:
- See details in "Any other information on results incl. tables".
The predicted value from the BCFMAX model determines practically the maximum possible bioconcentration factor (BCFMAX) if the only factor determining the water/organism equilibrium is lipophilicity. This outcome overestimates the bioconcentration potential for most of the chemicals because different chemical and organism properties (called mitigating factors) could reduce significantly the accumulation of substances, such as metabolism, ionization, molecular size, etc.
Therefore the prediction to be retained is the one issued from the log BCF corrected 2.01 ± 2.32 L/kg wet, corresponding to a BCF corrected at 102 L/kg wet. - Reported statistics:
- Not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- The BCF for the substance, using the BCF base-line model v.03.10 available in OASIS Catalogic v5.13.1.156, is predicted at 102 L/kg using the log Kow measured of 4.8 on a source substance, and using mitigating factors that account for the reduction of the bioaccumulation potential of the chemical substance.
- Executive summary:
The bioconcentration factor (BCF) of the substance was evaluated with BCF base-line model v.03.10 available in OASIS Catalogic v5.13.1.156, which fulfilled all OECD principles. The substance fulfils the general property requirements and can be considered within the parametric domain of the model, the substance is in the mechanistic domain of the model and in the interpolation structural space. The BCF for the substance is predicted at 102 L/kg using the log Kow measured of 4.8 on a source substance, and using mitigating factors that account for the reduction of the bioaccumulation potential of the chemical substance.
Also, the Maximum bioconcentration factor (BCFmax) is determined at 3 741 L/kg. This value determines practically the maximum possible bioconcentration factor if the only factor determining the water/organism equilibrium is lipophilicity. This outcome overestimates the bioconcentration potential for most of the chemicals because different chemical and organism properties (called mitigating factors) could reduce significantly the accumulation of substances, such as metabolism, ionization, molecular size, etc. Therefore the prediction to be retained is the one issued from the log BCF corrected 2.01 ± 2.32 L/kg wet, corresponding to a BCF corrected at 102 L/kg wet.
The conclusion that the substance is not bioaccumulative can be used for CLP and PBT purposes.
Referenceopen allclose all
Arnot-Gobas BCF model (Whole body Primary Biotransformation Rate estimate for fish):
TYPE |
NUM |
LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag Frag Frag Frag Frag L Kow MolWt Const |
1 1 4 4 2 * * * |
Ester [-C(=O)-O-C] Carbon with 4 single bonds & no hydrogens Methyl [-CH3] -CH2- [cyclic] -CH- [cyclic] Log Kow = 4.80 (user-entered) Molecular Weight Parameter Equation Constant |
-0.7605 -0.2984 0.2451 0.0963 0.0126 0.3073 |
-0.7605 -0.2984 0.9804 0.3850 0.0252 1.4752 -0.5085 -1.5058 |
RESULT RESULT NOTE |
Log Bio Half-life (days) Bio Half-life (days) Bio Half-life Normalized to 10 g fish at 15°C |
-0.2387 0.5772 |
Biotransformation rate constant:kM (rate constant) = 1.201 / day (10 gram fish).
Arnot-Gobas BCFBAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.369 (BCF = 234 L/Kg wet-wt).
Estimated Log BCF (mid trophic) = 2.490 (BCF = 309.2 L/Kg wet-wt).
Estimated Log BCF (lower trophic) = 2.524 (BCF = 334.6 L/Kg wet-wt).
Arnot-Gobas BCFBAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.742 (BCF = 5515 L/Kg wet-wt).
Predicted value (model result):
log BCF corrected 2.01 ± 2.32 L/kg wet, corresponding to a BCF corrected at 102 L/kg wet.
Concomitant predictions:
logBCFmax = 3.573 L/kg wet, corresponding to a BCF max at 3741 L/kg wet, when no mitigating factor is considered.
Here Metabolism is the major contributor to a lower bioaccumulation potential:
• relative mitigating effect of Acids= 0.000
• relative mitigating effect of Metabolism= 0.884
• relative mitigating effect of Phenols= 0.000
• relative mitigating effect of Size3= 0.1121
• relative mitigating effect of Watersolubility= 3.31E-004
• DiamMax Min value = 11.714 Å
• DiamMax Max value = 13.022 Å
• DiamMax Average = 12.275 Å
Description of key information
Weight of Evidence approach, maximum predicted BCF value:
BCF = 335 L/kg.
The registered substance is not bioaccumulable according to CLP (BCF < 500) and PBT criteria (BCF < 2000).
Key value for chemical safety assessment
- BCF (aquatic species):
- 335 L/kg ww
Additional information
A weight of evidence approach was used to assess the bioaccumulation potential of the registered substance, using QSAR predictions. Two QSAR models were used: BCF base-line model v03.10 available in OASIS Catalogic v5.13.1.156, and BCFBAF model v3.01 available in EPI Suite v4.11.
The relevant estimated BCF values for the registered substance were all comprised between 102 and 335 L/kg, calculated using the experimental log Kow value at 4.8, measured on a source substance. The result indicates that the registered substance is not bioaccumulable according to CLP (BCF < 500) and PBT criteria (BCF < 2000).
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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