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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI-SUITE EPA (USA)

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT
The QPRF is available in 'Attached justification'.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI Suite, EPA (USA) v4.11 / KOCWIN v2.00.
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC. 1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219
GLP compliance:
no
Type of method:
other: calculation.
Media:
other: not specified.
Specific details on test material used for the study:
- SMILES : OC(=O)C1=C(O)C=C(C=C1)C(F)(F)F
Key result
Sample No.:
#1
Type:
Koc
Value:
149 L/kg
Remarks on result:
other: MCI method.
Key result
Sample No.:
#1
Type:
log Koc
Value:
2.173 dimensionless
Remarks on result:
other: MCI method
Sample No.:
#2
Type:
Koc
Value:
125.3 L/kg
Remarks on result:
other: Kow method.
Sample No.:
#2
Type:
log Koc
Value:
2.098 dimensionless
Remarks on result:
other: Kow method.

KOCWIN v2.00 predicted that the test item has a Koc = 149.0 L/kg and a logKoc = 2.173 (MCI method, worst case).

KOCWIN v2.00 predicted that the test item has a Koc = 125.3 L/kg and a logKoc = 2.098 (log Kow method).

Validity criteria fulfilled:
not applicable
Conclusions:
The calculated Koc is 149 L/kg and log Koc is 2.173 ( EPI Suite, KOCWIN v2.00, MCI method).
Executive summary:

The calculated Koc is 149 L/kg and log Koc is 2.173 ( EPI Suite, KOCWIN v2.00, MCI method).

Description of key information

Key study. Accepted calculation method. The calculated Koc is 149 L/kg and log Koc is 2.173 ( EPI Suite, KOCWIN v2.00, MCI method).

Key value for chemical safety assessment

Koc at 20 °C:
149

Additional information

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