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Diss Factsheets
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EC number: - | CAS number: -
- 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 sediment species: invertebrate
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
: EPISuite
2. MODEL: v4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : c1ccccc1COC(=O)C2CCCCC2C(=O)OCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Bioaccumulation
- Unambiguous algorithm: Not Applicable
- Defined domain of applicability: Not Applicable
- Appropriate measures of goodness-of-fit and robustness and predictivity: Not Applicable
- Mechanistic interpretation: Not Applicable
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: Not Applicable
- Structural and mechanistic domains: Not Applicable
- Similarity with analogues in the training set: Not Applicable
- Other considerations (as appropriate): Not Applicable
6. ADEQUACY OF THE RESULT
In absence of experimental data, QSARs are theoretical models that can be used to predict the physico-chemical, biological and environmental fate properties of compounds based on their chemical structure. - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EPISuit
- Model(s) used: v4.11
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - GLP compliance:
- no
- Remarks:
- QSAR
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
SMILES : c1ccccc1COC(=O)C2CCCCC2C(=O)OCCCC
CHEM : 1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester
MOL FOR: C19 H26 O4
MOL WT : 318.42 - Details on sampling:
- Not Applicable
- Vehicle:
- not specified
- Remarks:
- Not Applicable
- Details on preparation of test solutions, spiked fish food or sediment:
- Not Applicable
- Test organisms (species):
- other: Not Applicable
- Details on test organisms:
- Not Applicable
- Route of exposure:
- other: Not Applicable
- Justification for method:
- other: Not Applicable
- Test type:
- other: Not Applicable
- Water / sediment media type:
- other: Not Applicable
- Hardness:
- Not Applicable
- Test temperature:
- Not Applicable
- pH:
- Not Applicable
- Dissolved oxygen:
- Not Applicable
- TOC:
- Not Applicable
- Salinity:
- Not Applicable
- Conductivity:
- Not Applicable
- Details on test conditions:
- Not Applicable
- Nominal and measured concentrations:
- Not Applicable
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.158 (BCF = 1439 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5221 days (HL = 0.03006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.121 (BCF = 13.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.121 (BAF = 13.22)
log Kow used: 5.29 (estimated) - Key result
- Type:
- BCF
- Value:
- 3.158 L/kg
- Basis:
- other: Not specified
- Calculation basis:
- other: Not specified
- Remarks on result:
- other: Temparature and pH not specified
- Details on kinetic parameters:
- Not Applicable
- Metabolites:
- Not Applicable
- Results with reference substance (positive control):
- Not Applicable
- Details on results:
- Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.158 (BCF = 1439 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5221 days (HL = 0.03006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.121 (BCF = 13.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.121 (BAF = 13.22)
log Kow used: 5.29 (estimated) - Validity criteria fulfilled:
- yes
- Conclusions:
- The Bioaccumulation Estimates (BCFBAF v3.01) was calculated using the Log BCF from regression-based method. The results is 3.158 (BCF = 1439 L/kg wet-wt).
- Executive summary:
The bioaccumulation factor was calculated using the EPISuite software, MODEL v4.11. In absence of experimental data, QSARs are theoretical models that can be used to predict the physico-chemical, biological and environmental fate properties of compounds based on their chemical structure. The Bioaccumulation Estimates (BCFBAF v3.01) of the material 1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester / 1200806-67-2 / 810-685-5 was calculated using the Log BCF from regression-based method. The results is 3.158 (BCF = 1439 L/kg wet-wt).
Reference
Description of key information
The bioaccumulation factor was calculated using the EPISuite software, MODEL v4.11. In absence of experimental data, QSARs are theoretical models that can be used to predict the physico-chemical, biological and environmental fate properties of compounds based on their chemical structure. The Bioaccumulation Estimates (BCFBAF v3.01) of the material 1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester / 1200806-67-2 / 810-685-5 was calculated using the Log BCF from regression-based method. The results is 3.158 (BCF = 1439 L/kg wet-wt).
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.158 dimensionless
Additional information
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.