Dodecan-5-olide

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:

Estimated data generated using the EPI Suite program developed by the 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:

not specified

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:

102.1 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(OC(CC1)CCCCCCC)C1

CHEM : 2H-Pyran-2-one, 6-heptyltetrahydro-

MOL FOR: C12 H22 O2

MOL WT : 198.31

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

Summary Results:

Log BCF (regression-based estimate): 2.01 (BCF = 102 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.102 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.59 (BAF = 39.1 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.55

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 = 2.009 (BCF = 102.1 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of test chemical was estimated to be 102.1 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 102.1 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical (2018). The bioconcentration factor (BCF) of test chemical was estimated to be 102.1 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

102.1 L/kg ww

Additional information

Various predicted data of the test chemical and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Programof Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 102.1 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBio-concentration Factor of the test chemical was estimated to be 260 at pH range 1-14, respectively.

 

SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 264 at pH range 1-10 respectively (at 25 deg C).

 

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 10.8 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the test chemical, the bioaccumulation experiment was conducted in fish for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.83 and a regression derived equation. The BCF (bioaccumulation factor) value test substance in fish was determined to be 34 dimensionless.

 

For the test chemical, the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.32 and a regression derived equation. The BCF (bioaccumulation factor) value test substance was determined to be 72 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to be ranges from10.8 to 264, respectively,which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.