tert-butyl 3-oxobutanoate

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

Specific details on test material used for the study:

- Name of test material (IUPAC name): tert-Butyl 3-oxobutanoate- Molecular formula: C8H14O3- Molecular weight: 158.196 g/mol- Smiles : O(C(C)(C)C)C(CC(C)=O)=O- InChI : 1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3- 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:

3.162 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(C)(C)C)CC(=O)C

CHEM : BUTANOIC ACID, 3-OXO-, 1,1-DIMETHYLETHYL ESTER

MOL FOR: C8 H14 O3

MOL WT : 158.20

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

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0107 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.02 (BAF = 1.04 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.67

Equation Used to Make BCF estimate:

Log BCF = 0.50

Correction(s): Value

Correction Factors Not Used for Log Kow < 1

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate 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 tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate 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 tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for the target compound tert-Butyl 3-oxobutanoate (CAS No. 1694-31-1) and supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor module Bio-concentration Factor (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) of the test substance tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) was estimated to be 6.98, 6.97, 6.85, 5.84, 2.37 and 1 at pH range 0-7, 8, 9, 10, 11 and 12-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test substance tert-Butyl 3-oxobutanoate was estimated to be 4.87 at pH both 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 4.27, 4.26, 4.18 and 3.57 at pH range 1-7, 8, 9 and 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 substance tert-Butyl 3-oxobutanoate was estimated to be 2.64 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative databases (2017) for the test item, the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 0.40 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 3.2 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 a logKow of -0.69 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 3.1 dimensionless.

 

On the basis of above results for target chemicaltert-Butyl 3-oxobutanoate(from modelling databases,2017), it can be concluded that the BCF value of test substance tert-Butyl 3-oxobutanoate ranges from 2.64 –6.98 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate is not expected to bioaccumulate in the food chain.