Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.00) model
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of the test material: 2-isopropyl-5-methylcyclohexanone
- Molecular formula: C10H18O
- Molecular weight: 154.2512 g/mol
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
47.8 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(C(CCC1C)C(C)C)C1

CHEM : Cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans-(.+-.)-

MOL FOR: C10 H18 O1

MOL WT : 154.25

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 1.68 (BCF = 47.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.482 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.87 (BAF = 74.2 L/kg wet-wt)

Log Kow (experimental): 3.05

Log Kow used by BCF estimates: 3.05

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 = 1.679 (BCF = 47.8 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The estimated bio concentration factor (BCF) for 2-isopropyl-5-methylcyclohexanone is 47.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-isopropyl-5-methylcyclohexanone is not expected to bio accumulate in the food chain.
Executive summary:

The estimated bio concentration factor (BCF) for 2-isopropyl-5-methylcyclohexanone is 47.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-isopropyl-5-methylcyclohexanone is not expected to bio accumulate in the food chain.

Description of key information

The estimated bio concentration factor (BCF) for 2-isopropyl-5-methylcyclohexanone is 47.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-isopropyl-5-methylcyclohexanone is not expected to bio accumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
47.8 L/kg ww

Additional information

Five studies including Predicted model data and Experimental result for Bioaccumulation endpoint of target chemical 2-isopropyl-5-methylcyclohexanone (Cas no. 1074-95-9) and its relevant read across chemical which is100% structurally similar to target were reviewed to summarize as follows:  

 

In a prediction done using the BCFBAF (v3.01) model of the EPI suite Program (2017), the estimated bio concentration factor (BCF) for target chemical 2-isopropyl-5-methylcyclohexanone is 47.8 L/kg wet-wt.

Another prediction model PBT profiler; 2017 indicated that the Bioaccumulation factor (BCF) was predicted to be 48 L/kg wet-wt at 25 deg.C for 2-isopropyl-5-methylcyclohexanone.

 

Further, as per Chemspider - ACD/PhysChem Suite prediction model, the Bioconcentration factor (BCF) for target chemical 2-isopropyl-5-methylcyclohexanone was predicted to be 147.25 at pH 5.5 and 7.4 at temperature 25 deg.C.

 

Above all results are supported by reliable prediction database i.e Scifinder; 2017 for read across substance trans-menthone (Cas no. 89-80-5) indicated the Bioconcentration factor (BCF) for was predicted to be 73.1 at pH 1-10 and temperature 25 deg.C.

 

In addition, a study from authorative database i.e HSDB by US EPA; 2017 for same read across chemical i.e trans-menthone (Cas no. 89-80-5) indicated an estimated BCF of 15 was calculated for menthone, using a water solubility of 688 mg/l and a regression derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low.

All studies for target and read across indicate the BCF factor is in the range of 15 -147.25(L/kg wet-wt or dimensionless) concluded test substance chemical 2-isopropyl-5-methylcyclohexanone (Cas no. 1074-95-9) is non Bioaccumulative in aquatic environment as all not exceed the BCF criteria of 2000.