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EC number: 207-074-5 | CAS number: 431-47-0
Endpoint summary
Administrative data
Description of key information
Adsorption/desorption
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.
Additional information
Adsorption/desorption
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 aprediction done using theKOCWIN 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.
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