Methyl trifluoroacetate

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 (IUPAC): methyl trifluoroacetate
- Name of test material (as cited in study report): methyl trifluoroacetate
- Molecular formula: C3H3F3O2
- Molecular weight: 128.049g/mol
- Smiles notation): C(C(OC)=O)(F)(F)F
- InChl : 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
- 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 : C(C(=O)(OC))(F)(F)F

CHEM  :

MOL FOR: C3 H3 F3 O2

MOL WT : 128.05

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0277 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.05 (BAF = 1.11 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The BCF value predicted by EPI suite BCFBAF programme v.3.01 for chemical Methyl trifluoroacetate is 3.162 L / Kg.this value is far less than 2000 so it is concluded that this test chemical is non bioaccumulative.

Executive summary:

The BCF value predicted by EPI suite BCFBAF programme v.3.01 for chemical Methyl trifluoroacetate ( CAS No. 431-47-0) is 3.162 L/Kg.this value is far less than 2000 so it is concluded that this test chemical is non bioaccumulative.

Description of key information

The BCF value predicted by EPI suite BCFBAF programme v.3.01 for chemical Methyl trifluoroacetate ( CAS No. 431-47-0) is 3.162 L/Kg.this value is far less than 2000 so it is concluded that this test chemical is non bioaccumulative.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for the target compound methyl 2,2,2-trifluoroacetate (CAS No. 431-47-0) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program (v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) was estimated of test chemical methyl 2,2,2-trifluoroacetate(CAS No. 431-47-0). The bioconcentration factor (BCF) of methyl 2,2,2-trifluoroacetate 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 (v12.1.0.50374) module(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) Bio-concentration Factor over the entire pH scale of the test substance methyl 2,2,2-trifluoroacetate estimated to be 1.41 dimensionless.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017), the biocentration factor (BCF) for target chemical Methyl trifluoroacetate (CAS no.431 -47-0) was predicted to be 2.05 dimensionless at pH range 1 -10 at temperature 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 Methyl trifluoroacetate was estimated to be 2.37dimensionless .

 

Using Chemspider-ACD/Phychem suite prediction model the bioconcentration factor (BCF) for target chemical Methyl trifluoroacetate (CAS no. 431 -47 -0) was estimated to be 2.35 at pH 5.5 and 7.4 at temperature 25 deg. C.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Trifluoroacetic acid (CAS no. 76-05-1), the BCF value for chemical trifluoroacetic acid (CAS no. 76-05-1) was 3 and it is estimated by using log Kow of 0.50 and regression derived equation.

 

On the basis of above results for target chemicalmethyl 2,2,2-trifluoroacetate(from EPI suite, ACD labs,SciFinder database, CompTox Chemistry Dashboard and ChemSpider,2017) and for its read across substance from authoritative database HSDB, it can be concluded that the BCF value of test substance methyl 2,2,2-trifluoroacetate ranges from 1.41 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4 methyl 2,2,2-trifluoroacetate is not expected to bioaccumulate in the food chain.