Methyl trifluoroacetate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

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 model developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: MCI Method

Media:

soil

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

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

13.11 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 1.11 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : C(C(=O)(OC))(F)(F)F

CHEM  :

MOL FOR: C3 H3 F3 O2

MOL WT : 128.05

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 3.481

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.4146

Fragment Correction(s):

1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 1.1177

 

Estimated Koc: 13.11 L/kg  

Validity criteria fulfilled:

not specified

Conclusions:

The Koc value estimated for test chemical Methyl trifluroacetate is 13.11 L/Kg by EPI suite KOCWIN model v.2.00 at 25 deg.C and log Koc value is 1.1176.this log Koc Value suggests that this test chemical shows negligible sorption to soil and sediment.

Executive summary:

The Koc value estimated for test chemical Methyl trifluroacetate is 13.11 L/Kg by EPI suite KOCWIN model v.2.00 at 25 deg.C and log Koc value is 1.1176. This log Koc Value suggests that chemical Methyl trifluoroacetate shows negligible sorption to soil and sediment and therefore rapid migration to ground water.

Description of key information

The Koc value estimated for test chemical Methyl trifluroacetate is 13.11 L/Kg by EPI suite KOCWIN model v.2.00 at 25 deg.C and log Koc value is 1.1176.this log Koc Value suggests that chemical Methyl trifluoroacetate shows negligible sorption to soil and sediment and therefore rapid migration to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

13.11

Additional information

Various predicted data for the target compound methyl 2,2,2-trifluoroacetate (CAS No. 431-47-0) were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017), the Koc value estimated for test chemical Methyl trifluroacetate is 13.11 L/Kg at 25 deg.C and log Koc value is 1.1176. This log Koc Value suggests that chemical Methyl trifluoroacetate shows negligible sorption to soil and sediment and therefore rapid migration to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance Methyl trifluoroacetate (CAS no. 431-47-0) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 44.6 (log Koc= 1.6493)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This log Koc value indicates that the test substance has a low sorption to soil and therefore have moderate migration potential to groundwater.

 

Additionalsoil adsorption co-efficient i.e., Koc value of test chemical methyl trifluoroacetate (CAS no. 431-47-0) was estimatedusing the SciFinder database (American Chemical Society (ACS), 2017) and evaluatedto be 58.2 (log Koc =1.7649) at pH 1-10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance Methyl trifluoroactate has low sorption to soil and sediment therefore have moderate migration to ground water.

 

In an another prediction done by using ChemSpider Database (2017),the soil adsorption co-efficient i.e., Koc value of test substance Methyl trifluoroacetate (CAS no. 431-47-0) was estimated to be 64.18 (log Koc=1.8073) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical Methyl trifluoroacetate has low sorption to soil and sediment and therefore moderate migration to ground water.

 

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 adsorption coefficient i.e KOC for test substance Methyl trifluoroacetate (CAS no. 431 -47 -0) was estimated to be 4.93 L/kg (log Koc = 0.69) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Methyl trifluoroaceta has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemicalmethyl 2,2,2-trifluoroacetate(from EPI suite, ACD labs,SciFinder, ChemSpider database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substancemethyl 2,2,2-trifluoroacetate ranges from 4.93 – 64.18 indicating that the test chemical methyl 2,2,2-trifluoroacetate has a negligible to low sorption to soil and sediment and therefore have a rapid to moderate migration potential to groundwater.

[LogKoc: 1.1176]