Registration Dossier
Registration Dossier
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EC number: 207-074-5 | CAS number: 431-47-0
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic/sediment
The BCF value predicted by EPI suiteBCFBAF programme v.3.01for 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.
Additional information
Bioaccumulation: aquatic/sediment
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 aprediction done using theBCFBAF 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) ofmethyl 2,2,2-trifluoroacetatewas 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 substancemethyl 2,2,2-trifluoroacetateestimated 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 substancemethyl 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.
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