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EC number: 218-827-2 | CAS number: 2244-16-8
- 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
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- 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
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- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
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- 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:
- not specified
- Specific details on test material used for the study:
- - Name of test material: d-Carvone- IUPAC name: (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one- Molecular formula: C10H14O- Molecular weight: 150.22 g/mole- Smiles :C1[C@H](CC=C(C1=O)C)C(C)=C- Inchl: 1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1- Substance type: Organic- Physical state: Colorless to pale-yellow liquid
- Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: estimation
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg.C
- Reference substance (positive control):
- not specified
- 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 (2017) the estimated bio concentration factor (BCF) for (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS No. 2244-16-8) is 28.51 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one is non bioaccumulative in food chain.
- Executive summary:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS No. 2244-16-8) is 28.51 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one is non bioaccumulative in food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : C1C(CC=C(C1(=O))C)C(C)=C
CHEM :
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 (2017) the estimated bio concentration factor (BCF) for (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS No. 2244-16-8) is 28.51 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one is non bioaccumulative in food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 28.51 dimensionless
Additional information
Various predicted data for the target compound(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS No. 2244-16-8)and supporting weight of evidence study for its structurally similar read across chemical were reviewed for the bioaccumulation end point which 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 2017) the estimated bio concentration factor (BCF) for (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS No. 2244-16-8) is 28.51 L/kg wet-wt at 25 deg. c
Second weight of evidence study was done by using Bio-concentration Factor (v12.1.0.50374) module of(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module in this study the Bio-concentration Factor at range pH 1-14 of the chemical (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one(CAS no.2244 -16 -8) estimated to be 31.0 dimensionless.
Next weight of evidence study was done by using Scifinder database of American Chemical Society (ACS, 2017) in this study the Bioconcentration factor (BCF) of test substance (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one at pH 1-10 and temperature 25 °C was estimated to be 31.2 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one is non bioaccumulative in aquatic organisms.
Another weight of evidence study was done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) in this study the Bioconcentration factor (BCF) of test substance (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one at pH 5.5 and pH 7.4 was estimated to be 79.31 dimensionless. This BCF value suggests that the test chemical (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one is non bioaccumulative in aquatic organisms.
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 substance(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one(CAS no.2244 -16 -8) was estimated to be 4.53 dimensionless . The predicted BCF result was based on the 5 OECD principles.
The supporting weight of evidence study was done from authoritative database (HSDB, 2017) in this study the BCF value of read across chemical (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS no. 99-49-0) 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 read across chemical (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one is non bioaccumulative.
Last weight of evidence study was also experimental study done from same authoritative database (HSDB, 2017) as mentioned above in this study the BCF value of read across chemical 1,1,3-Trimethyl-3-cyclohexene-5-one ( CAS no. 78-59-1) estimated was 7.0 dimensionless in bluegill sunfish and it is far less than 2000 so it is concluded that this read across chemical is non bioaccumulative.
On the basis of above results for target chemical (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one (CAS No. 2244-16-8)(from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its structurally similar read across chemicals (From HSDB) it can be concluded that the BCF value of test substance(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-oneranges from 4.53 to 79.31 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-oneis expected to be nonbioaccumulative in the food chain.
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