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Environmental fate & pathways

Adsorption / desorption

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Administrative data

Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
1. SOFTWARE
EpiSuite v4.1, US EPA

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
FC(F)(F)COC(=O)C(=C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attachment

5. APPLICABILITY DOMAIN
see attachment

6. ADEQUACY OF THE RESULT
The prediction of low adsorption potential is in line with the low log Kow.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2013

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimation by calculation using EPIWEB version 4.1, KOCWIN v2.00
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2,2,2-trifluoroethyl methacrylate
EC Number:
206-525-3
EC Name:
2,2,2-trifluoroethyl methacrylate
Cas Number:
352-87-4
Molecular formula:
C6H7F3O2
IUPAC Name:
2,2,2-trifluoroethyl methacrylate
Details on test material:
- Name of test material (as cited in study report): TFMEA
- Smiles notation: FC(F)(F)COC(=O)C(=C)C

Results and discussion

Adsorption coefficientopen allclose all
Type:
log Koc
Value:
2.13 L/kg
Temp.:
25 °C
Remarks on result:
other: Kow method
Type:
log Koc
Value:
1.82 L/kg
Temp.:
25 °C
Remarks on result:
other: MCI method

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : FC(F)(F)COC(=O)C(=C)C

CHEM  : TFMEA

MOL FOR: C6 H7 F3 O2

MOL WT : 168.12

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 4.827

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.1162

Fragment Correction(s):

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

Corrected Log Koc .................................. : 1.8193

 

Estimated Koc: 65.96 L/kg  <===========

 

Koc Estimate from Log Kow:

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

Log Kow (User entered  ) ......................... : 2.30

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.1973

Fragment Correction(s):

1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656

Corrected Log Koc .................................. : 2.1317

 

Estimated Koc: 135.4 L/kg  <===========

Applicant's summary and conclusion

Conclusions:
The log Koc of TFMEA estimated by calculation was 2.13 L/kg (Kow method) and 1.82 L/kg (MCI method) (EPIWEB v4.1, KOCWIN v2.00).
Executive summary:

The log Koc of TFMEA estimated by calculation was 2.13 L/kg (Kow method) and 1.82 L/kg (MCI method) (estimated with EPIWEB version 4.1, KOCWIN v2.00).