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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
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
Reference:
Composition 0
Composition 0
Qualifier:
according to
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
Test material information:
Composition 1
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

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.

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.

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.