Nonan-2-one

Bioaccumulation: aquatic / sediment

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.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using BCFBAF Program (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): 2-Nonanone
- Molecular formula (if other than submission substance): C9H18O
- Molecular weight (if other than submission substance): 142.2402 g/mol
- Smiles notation (if other than submission substance): C(CCCCC)CC(C)=O
- InChI: 1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
- 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

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

54.8 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(CCCCCCC)C

CHEM : 2-Nonanone

MOL FOR: C9 H18 O1

MOL WT : 142.24

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

Summary Results:

Log BCF (regression-based estimate): 1.74 (BCF = 54.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.357 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.86 (BAF = 73.2 L/kg wet-wt)

Log Kow (experimental): 3.14

Log Kow used by BCF estimates: 3.14

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 = 1.739 (BCF = 54.8 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 2-Nonanone is 54.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-Nonanone is not expected to bio accumulate in the food chain.

Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 2-Nonanone is 54.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-Nonanone is not expected to bio accumulate in the food chain.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 2-Nonanone is 54.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-Nonanone is not expected to bio accumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

54.8 L/kg ww

Additional information

Four different studies from validated predicted databases for bioaccumulation endpoint of target chemical 2-Nonanone (Cas no. 821-55-6) are summarized as followed:

 

First study from prediction report by BCFBAF Program (v3.00) model which indicate the estimated bio concentration factor (BCF) for 2-Nonanone is 54.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-Nonanone is not expected to bio accumulate in the food chain.

Another predicted database PBT profiler propose the Bioaccumulation factor (BCF) was predicted to be 55 L/kg wet-wt at 25 deg.C for test chemical 2-Nonanone.

And Scifinder database indicate the Bioconcentration factor (BCF) for target chemical 2-Nonanone was predicted to be 115 at pH 1-10 and temperature 25 deg.C. Based on the BCF concentration at all pH range i.e 1 -10 it is concluded that the test chemical 2-Nonanone is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Whereas Chemspider - ACD/PhysChem Suite prediction model indicate the Bioconcentration factor (BCF) for target chemical 2-Nonanone was estimated to be 185.37 at pH 5.5 and 7.4 at temperature 25 deg.C.

All predicted values for bioaccumulation is in the range of 54.8 -185.37 (L/kg or dimensionless) conclude the target chemical 2-Nonanone (Cas no. 821-55-6) is non bioaccumulative in aquatic environment as it does not exceed the BCF criteria of 2000 as per the CLP regulation.