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EC number: 201-941-1 | CAS number: 89-80-5
- 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
- Remarks:
- aquatic organisms
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data is from HSDB and PubChem authoritative database
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Determination of environmental bioconcentration factor of the test substance (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one using a water solubility and a regression derived equation.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one- Molecular formula: C10H18O- Molecular weight: 154.2512 g/mol- Smiles notation: C1([C@@H](CC[C@@H](C1)C)C(C)C)=O- InChl: 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3- Substance type: Organic- Physical state: Liquid
- Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- not specified
- Route of exposure:
- aqueous
- Test type:
- not specified
- Water / sediment media type:
- natural water: freshwater
- Reference substance (positive control):
- not specified
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF- Other: Result based on water solubility of 688 mg/l.
- Key result
- Type:
- BCF
- Value:
- 15 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- other: BCF value of (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one was estimated using a water solubility of 688 mg/l and a regression derived equation.
- Remarks on result:
- other: Other details not known
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated BCF (bioaccumulation factor) of test chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one was determined to be 15 dimensionless.
- Executive summary:
The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89-80-5). The bioaccumulation factor (BCF) value was calculated using a water solubility and a regression derived equation. The BCF (bioaccumulation factor) value of (2R,5S)-5 -methyl-2 -(propan-2 -yl)cyclohexan-1 -one was estimated to be 15 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2R,5S)-5 -methyl-2 -(propan-2 -yl)cyclohexan-1 -one is considered to be non-accumulative in aquatic organisms.
Reference
According to a classification scheme, the BCF value of (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one suggests that the potential for bioconcentration in aquatic organism is low.
Description of key information
The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89-80-5). The bioaccumulation factor (BCF) value was calculated using a water solubility and a regression derived equation. The BCF (bioaccumulation factor) value of (2R,5S)-5 -methyl-2 -(propan-2 -yl)cyclohexan-1 -one was estimated to be 15 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2R,5S)-5 -methyl-2 -(propan-2 -yl)cyclohexan-1 -one is considered to be non-accumulative in aquatic organisms.
Key value for chemical safety assessment
- BCF (aquatic species):
- 15 L/kg ww
Additional information
Experimental study and predicted data for the target compound (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS No. 89-80-5) and varioussupporting studiesfor its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In an experimental key study from authoritative database (HSDB and Pubchem, 2017), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (CAS no. 89-80-5). The bioaccumulation factor (BCF) value was calculated using a water solubility and a regression derived equation. The BCF (bioaccumulation factor) value of (2R,5S)-5 -methyl-2 -(propan-2 -yl)cyclohexan-1 -one was estimated to be 15 dimensionless.
In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (2R,5S)-5 -methyl-2 -(propan-2 -yl)cyclo hexan-1 -one (CAS No. 89-80-5). The bioconcentration factor (BCF) of (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one was estimated to be 47.8 L/kg whole body w.w (at 25 deg C).
Another predicted data was estimated by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). TheBCF over the entire pH scale (pH 1 -14) of the test substance (2R,5S)-5 -methyl-2 -(propan-2 -yl)cyclohexan-1 -one (CAS no. 89 -80 -5) was estimated to be 58.2.
In a supporting study from authoritative database (HSDB, 2017) for the test chemical , bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of test substance under static conditions. Cyprinus carpio was used as a test organism for the study. Test chemical conc. ranges from 0.02 – 0.2 mg/l (nominal concentrations), respectively. The bioconcentration factor (BCF value) of substance (-)-Menthol on Cyprinus carpio was determined to be in the range of 1-15 at a conc. of 0.02-0.2 mg/l, respectively.
In next experimental study the bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of test chemical (from authoritative database J-CHECK and HSDB, 2017).The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 0.2 mg/land 0.02 mg/l, respectively. Test chemical solution was prepared in HCO-40. Analytical method involve the recovery ratio: Test water : 1st concentration area : 89.4 %, 2nd concentration area : 90.0 %, Fish : 74.6 %, - Limit of detection : Test water : 1st concentration area : 7.8 ng/mL, 2nd concentration area : 0.78 ng/mL, Fish : 63 ng/g. Range finding study involve theLC50(48h) 26 mg/L on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be 4.7%. The bioconcentration factor (BCF value) of test substance on Cyprinus carpio was determined to be 0.5-15 L/Kg at a conc. of 0.2 mg/l and 4.6-11 L/Kg at a conc. of 0.02 mg/l, respectively.
On the basis of above results for target chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one (from authoritative database HSDB, PubChem, EPI suite and ACD labs,2017) , it can be concluded that the BCF value of test substance (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one ranges from 15 –58.2 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one is not expected to bioaccumulate in the food chain.
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