L-p-mentha-1(6),8-dien-2-one

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

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:

no

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

natural water: freshwater

Test temperature:

25 °C

Reference substance (positive control):

no

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

BCFBAF Program (v3.01) Results:

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

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

CHEM : 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)-

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)

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF Program (v3.00) model of EPI suite (2019) the estimated bio concentration factor (BCF) for test chemical is 28.51 L/kg wet-wt at 25 °C which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2019) the estimated bio concentration factor (BCF) for test chemical  is 28.51 L/kg wet-wt at 25 °C which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2019) the estimated bio concentration factor (BCF) for test chemical  is 28.51 L/kg wet-wt at 25 °C which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

28.51 L/kg ww

Additional information

Various predicted data for the test chemical and supporting weight of evidence study for its structurally similar read across chemical were reviewed for the bioaccumulation end point and their results 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 2019) the estimated bio concentration factor (BCF) for test chemical is 28.51 L/kg wet-wt at 25 °C.

 

In another study by Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor at range pH 1-14  of the test chemical was estimated to be 31.0 dimensionless.

 

In next study the Bioconcentration factor (BCF) for test chemical was predicted in aquatic organisms by Scifinder database at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test chemical at pH 1-10 and temperature 25 °C was estimated to be 31.2 dimensionless.

 

Another weight of evidence study was reviewed in this the Bioconcentration factor (BCF) for test chemical  was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test chemical at pH 5.5 and pH 7.4 was estimated to be 79.31 dimensionless

 

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 chemical was estimated to be 4.53 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

Further the supporting weight of evidence study was reviewed from authoritative database in this study The BCF value of test chemical 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 test chemical is non bioaccumulative.

 

Last weight of evidence study was also experimental study done from same authoritative database as mentioned above in this study The BCF value of test chemical estimated was 480 dimensionless by using log Kow of 4.57 and regression derived equation and it is far less than 2000 criteria so it is concluded that test chemical is non bioaccumulative.

 

On the basis of above results for test chemical it is concluded that the BCF value of test chemical ranges from 4.53 to 79.31 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical test chemical  is expected to be non bioaccumulative in the food chain.