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Diss Factsheets
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EC number: 939-719-8 | CAS number: 5502-75-0
- 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:
- Not applicable
- 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 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
OASIS Catalogic v5.11.19
2. MODEL (incl. version number)
BCF base-line model v.02.09
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)C1CCC(CO)CC1
log Kow = 3.55 (experimental study)
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:
- The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the prediction. The model does not encode SMILEs or other inputs with stereo descriptors.
- 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:
- 33 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: BCF corrected with mitigating factors
- Type:
- BCF
- Value:
- 454 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- 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 QPRF report.
- Reported statistics:
- Not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- The BCF for the substance, using the BCF base-line model v.02.09 available in OASIS Catalogic v5.11.19, is determined at 33 L/kg using the experimental log Kow value at 3.55, 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 454 L/kg. This value is the theoretical bioconcentration assuming that the only driving force of bioconcentration is lipophilicity and the effect of any other factors is insignificant. It's more relevant to consider the corrected BCF value instead of the theoretical BCF value.
- Executive summary:
The bioconcentration factor (BCF) of the substance was evaluated with BCF base-line model v.02.09 available in OASIS Catalogic v5.11.19, which fulfilled all OECD principles. The substance is fully characterised towards the applicability domain. The BCF for the substance is determined at 33 L/kg using the experimental log Kow value at 3.55, 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 454 L/kg. This value is the theoretical bioconcentration assuming that the only driving force of bioconcentration is lipophilicity and the effect of any other factors is insignificant. It's more relevant to consider the corrected BCF value instead of the theoretical BCF value.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- 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
EPISUITE v4.1
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cis-isomer = CC(C)[C@@H]1CC[C@H](CO)CC1
Trans-isomer = CC(C)[C@H]1CC[C@H](CO)CC1
log Kow = 3.55 (experimental study)
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, one 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:
- BCF calculated using Arnot-Gobas method.
See attached QMRF and QPRF (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:
- The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the prediction. The model does not encode SMILEs or other inputs with stereo descriptors.
- 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:
- >= 141.6 - <= 160.5 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas Method, including a biotransformation rate estimates. Depending on the trophic level (upper to lower trophic).
- Details on kinetic parameters:
- Not applicable
- Metabolites:
- Not applicable
- Results with reference substance (positive control):
- Not applicable
- Details on results:
- Arnot-Gobas Method: 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 BCF for the substance using the Arnot-Gobas method is comprised between 141.6 and 160.5 L/Kg wet-wt, using the experimental log Kow value at 3.55, and including biotransformation rate estimate.
- Executive summary:
The bioconcentration factor (BCF) of the substance was evaluated with BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is fully characterised towards the applicability domain. The BCF for the substance using the Arnot-Gobas method is comprised between 141.6 and 160.5 L/Kg wet-wt, using the experimental log Kow value at 3.55, and including biotransformation rate estimate.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- 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
EPISUITE v4.1
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cis-isomer = CC(C)[C@@H]1CC[C@H](CO)CC1
Trans-isomer = CC(C)[C@H]1CC[C@H](CO)CC1
log Kow = 3.55 (experimental study)
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, one method is presented. This method is based on the original BCFWIN model and classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
- Defined domain of applicability: The estimation domain for BCF is based on the minimum and maximum values for molecular weight and log Kow, and the correction factors if needed.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The following gives statistical information for the BCF training and validation datasets (includes ionic and non-ionic compounds). Number = 527 / r² = 0.833 / std deviation = 0.502 / avg deviation = 0.382. For the BCF validation dataset; Number = 158 / r² = 0.82 / std deviation = 0.59 / avg deviation = 0.46.
- 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:
- BCF calculated using regression-based estimate method.
See attached QMRF and QPRF (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:
- The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the prediction. The model does not encode SMILEs or other inputs with stereo descriptors.
- 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:
- 102.2 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: BCF result using the experimental log Kow value
- Details on kinetic parameters:
- Not applicable
- Metabolites:
- Not applicable
- Results with reference substance (positive control):
- Not applicable
- Details on results:
- See "Any other information on results incl. tables".
- Reported statistics:
- Not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- The BCF for the substance using the regression-based estimate method is determined at 102.2 L/Kg wet-wt based on the experimental log Kow value, at 3.55.
- Executive summary:
The bioconcentration factor (BCF) of the substance was evaluated with BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is fully characterised towards the applicability domain. The BCF for the substance using the regression-based estimate method is determined at 102.2 L/Kg wet-wt based on the experimental log Kow value, at 3.55.
Referenceopen allclose all
logBCF corrected 1.52 ± 0.306 L/kg wet
BCF 33 L/kg wet
Concomitant related predictions:
logBCFmax = 2.657 L/kg wet
BCF 454 L/kg wet (not accounting for mitigating factors).
relative mitigating effect of Acids= 0.000 relative mitigating effect of Metabolism= 0.841 relative mitigating effect of Phenols= 0.000 relative mitigating effect of Size3= 0.1253
relative mitigating effect of Watersolubility= 0.00459
DiamMax Min value = 10.332 Å
DiamMax Max value = 11.921 Å
DiamMax Average = 11.002 Å
TYPE |
NUM |
LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag Frag Frag Frag Frag Frag L Kow MolWt Const |
1 2 1 1 4 2 * * * |
Aliphatic alcohol [-OH] Methyl [-CH3] -CH2- [linear] -CH- [linear] -CH2- [cyclic] -CH- [cyclic] Log Kow = 3.55 (user-entered) Molecular Weight Parameter Equation Constant |
-0.0616 0.2451 0.0242 -0.1912 0.0963 0.0126 0.3073 |
-0.0616 0.4902 0.0242 -0.1912 0.3850 0.0252 1.0911 -0.4007 -1.5371 |
RESULT RESULT NOTE |
Log Bio Half-life (days) Bio Half-life (days) Bio Half-life Normalized to 10 g fish at 15°C |
-0.1749 0.6685 |
Biotransformation rate constant: kM (rate constant) = 1.037 / day (10 gram fish).
Arnot-Gobas BCFBAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.206 (BCF = 160.5 L/Kg wet-wt).
Estimated Log BCF (mid trophic) = 2.173 (BCF = 149 L/Kg wet-wt).
Estimated Log BCF (lower trophic) = 2.151 (BCF = 141.6 L/Kg wet-wt).
Arnot-Gobas BCFBAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.575 (BCF = 375.7 L/Kg wet-wt).
Log Kow (estimated) : 3.45
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.55 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s) value: no applicable correction factors
Estimated Log BCF = 2.009 (BCF = 102.2 L/kg wet-wt)
Description of key information
Weight of Evidence approach, geometric mean of QSAR results:
BCF = 81.5 L/kg
Not bioaccumulable
Key value for chemical safety assessment
- BCF (aquatic species):
- 81.5 L/kg ww
Additional information
Two QSARs models were used in a weight of evidence approach to determine the bioconcentration factor (BCF) of the registered substance. The substance is fully characterised towards the applicability domains of each model. The substance consists of a mixture of 2 diastomers, approximately 2:1 (cis:trans). However, stereochemical features are not used to generate the predictions. The models does not encode SMILEs or other inputs with stereo descriptors.
The first model is BCFBAF v3.01 from EPI Suite v4.1. Two methodologies are provided. The first BCFBAF method is based on the original BCFWIN model: Regression-based estimate method. The BCF is determined at 102.2 L/kg based on the experimental log Kow value at 3.55. The second BCFBAF method is based on multiple-linear regression-derived equation: Arnot-Gobas method.The BCF is comprised between 141.6 and 160.5 L/Kg wet-wt, using the experimental log Kow value at 3.55, and including biotransformation rate estimate.
The second model is BCF base-line v.02.09 available in OASIS Catalogic v5.11.19. The BCF for the substance is determined at 33 L/kg using the experimental log Kow value at 3.55, 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 454 L/kg. This value is the theoretical bioconcentration assuming that the only driving force of bioconcentration is lipophilicity and the effect of any other factors is insignificant.
The summary of the relevant BCF values is presented in the table below.
|
Reaction Mass of Cis-4-(isopropyl) cyclohexanemethanol and Trans-4-(isopropyl) Cyclohexanemethanol Experimental log Kow = 3.55 |
BCFBAF v3.01 (regression based estimate) |
BCF = 102.2 L/kg |
BCFBAF v3.01 (Arnot Gobas upper trophic) |
BCF = 160.5 L/kg |
BCF base-line model v.02.09 |
BCF = 33 L/kg |
Geometric mean |
BCF = 81.5 L/kg |
Based on these predictions, the key BCF value of the registered substance can be estimated at 81.5 L/kg, corresponding to the geometric mean of predictions.
In all cases, all BCF values are lower than 500 L/kg. The substance is not considered bioaccumulable according to CLP or PBT criteria.
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.