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EC number: 229-352-5 | CAS number: 6485-40-1
- 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, other
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using BCFBAF (v3.01) model
- GLP compliance:
- no
- Radiolabelling:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 °C
- Reference substance (positive control):
- no
- Key result
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 28.51 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non-bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using BCFBAF Program (v3.00) model of EPI suite (2019) the estimated bio concentration factor (BCF) for test chemical is 28.51 L/kg wet-wt at 25 °C which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is non bioaccumulative in food chain.
- Executive summary:
Using BCFBAF Program (v3.00) model of EPI suite (2019) the estimated bio concentration factor (BCF) for test chemical is 28.51 L/kg wet-wt at 25 °C which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is non bioaccumulative in food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(C(=CCC1C(=C)C)C)C1
CHEM : 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)-
MOL FOR: C10 H14 O1
MOL WT : 150.22
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.46 (BCF = 28.5 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.528 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.64 (BAF = 43.4 L/kg wet-wt)
Log Kow (experimental): 2.71
Log Kow used by BCF estimates: 2.71
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 = 1.455 (BCF = 28.51 L/kg wet-wt)
Description of key information
Using BCFBAF Program (v3.00) model of EPI suite (2019) the estimated bio concentration factor (BCF) for test chemical is 28.51 L/kg wet-wt at 25 °C which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is non bioaccumulative in food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 28.51 L/kg ww
Additional information
Various predicted data for the test chemical and supporting weight of evidence study for its structurally similar read across chemical were reviewed for the bioaccumulation end point and their results are summarized as below:
The first weight of evidence study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2019) the estimated bio concentration factor (BCF) for test chemical is 28.51 L/kg wet-wt at 25 °C.
In another study by Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor at range pH 1-14 of the test chemical was estimated to be 31.0 dimensionless.
In next study the Bioconcentration factor (BCF) for test chemical was predicted in aquatic organisms by Scifinder database at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test chemical at pH 1-10 and temperature 25 °C was estimated to be 31.2 dimensionless.
Another weight of evidence study was reviewed in this the Bioconcentration factor (BCF) for test chemical was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test chemical at pH 5.5 and pH 7.4 was estimated to be 79.31 dimensionless
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e., BCF for test chemical was estimated to be 4.53 dimensionless . The predicted BCF result was based on the 5 OECD principles.
Further the supporting weight of evidence study was reviewed from authoritative database in this study The BCF value of test chemical estimated was 30 dimensionless by using log Kow of 3.07 and regression derived equation and it is far less than 2000 criteria so it is concluded that test chemical is non bioaccumulative.
Last weight of evidence study was also experimental study done from same authoritative database as mentioned above in this study The BCF value of test chemical estimated was 480 dimensionless by using log Kow of 4.57 and regression derived equation and it is far less than 2000 criteria so it is concluded that test chemical is non bioaccumulative.
On the basis of above results for test chemical it is concluded that the BCF value of test chemical ranges from 4.53 to 79.31 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical test chemical is expected to be non bioaccumulative in the food chain.
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