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Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
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.
Specific details on test material used for the study:
SMILES: CCCCCCCCCCCCCCCc1cccc(O)c1
Key result
Type:
Koc
Value:
1 420 000 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
6.147 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted Koc of 1.402e+006 L/kg and a log Koc of 6.1466.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
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.
Specific details on test material used for the study:
SMILES:Oc1cc(CCCCCCC\C=C\C\C=C\CCC)ccc1
Key result
Type:
Koc
Value:
1 420 000 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
6.147 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted Koc of 1.402e+006 L/kg and a log Koc of 6.1466.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
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.
Specific details on test material used for the study:
smiles: Oc1cc(CCCCCCC/C=C\CCCCCC)ccc1
Key result
Type:
Koc
Value:
1 420 000 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
6.147 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted Koc of 1.402e+006 L/kg and a log Koc of 6.1466.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.

Description of key information

Weight of evidence KOCWIN estimation for 3 main components:

Weight of evidence: 3-[(8Z)-pentadec-8-en-1-yl]phenol:

KOCWIN v2.00, MCI method. The test substance has a Koc = 1.402e+006 L/kg and a Log Koc = 6.147.

Weight of evidence: 3-pentadecylphenol

KOCWIN v2.00, MCI method. The test substance has a Koc = 1.402e+006 L/kg and a Log Koc = 6.147.

Weight of evidence: 3-[(8E, 11E)-pentadeca-8,11-dien-1-yl]phenol:

KOCWIN v2.00, MCI method. The test substance has a Koc = 1.402e+006 L/kg and a Log Koc = 6.147.

KOCWIN results prediction for all 3 main components are the same for all 3 main components.

Key value for chemical safety assessment

Koc at 20 °C:
1 420 000

Additional information

KOCWIN results prediction for all 3 main components are the same for all 3 main components. The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc = 1.402e+006 L/kg and a Log Koc = 6.147.