Registration Dossier
Registration Dossier
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EC number: 206-525-3 | CAS number: 352-87-4
Adsorption / desorption
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:
- 2 013
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
- 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
Constituent 1
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).
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