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Endpoint:
adsorption / desorption, other
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: C(C(CC1C2)C1(C)C)(=C2)C
Key result
Type:
Koc
Value:
1 020 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.009 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.

Endpoint:
adsorption / desorption, other
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: C(=CC=C(C1)C)(C1)C(C)C
Key result
Type:
Koc
Value:
1 120 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.049 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test compound has a Koc of 1120 L/kg and a log Koc of 3.0491.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.

Endpoint:
adsorption / desorption, other
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: C(C(CC1C2)C2)(C1(C)C)=C
Key result
Type:
Koc
Value:
1 020 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.009 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.

Endpoint:
adsorption / desorption, other
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: C(=CCC(C(=C)C)C1)(C1)C
Key result
Type:
Koc
Value:
1 120 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.049 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that d-limonene has a Koc of 1120 L/kg and a log Koc of 3.0491.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.

Endpoint:
adsorption / desorption, other
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: C(=CCC(C(=C)C)C1)(C1)C
Key result
Type:
Koc
Value:
1 120 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.049 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that l-limonene has a Koc of 1120 L/kg and a log Koc of 3.0491.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.

Endpoint:
adsorption / desorption, other
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: C(=C(C)C)(CCC(=C1)C)C1
Key result
Type:
Koc
Value:
1 120 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.049 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that terpinolene has a Koc of 1120 L/kg and a log Koc of 3.0491.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.

Endpoint:
adsorption / desorption, other
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: O(C(CCC1C2)(C2)C)C1(C)C
Key result
Type:
Koc
Value:
221.2 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
2.345 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that cineole has a Koc of 221.2 L/kg and a log Koc of 2.345.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 221.2 L/kg and Log Koc: 2.345.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 221.2 L/kg and Log Koc: 2.345.

Endpoint:
adsorption / desorption, other
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: C(=CCC(=C1)C)(C1)C(C)C
Key result
Type:
Koc
Value:
1 120 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.049 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that gamma terpinene has a Koc of 1120 L/kg and a log Koc of 3.0491.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.

Endpoint:
adsorption / desorption, other
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: OC(C(CCC(=C1)C)C1)(C)C
Key result
Type:
Koc
Value:
77.25 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.888 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that l-alpha terpineol has a Koc of 77.25 L/kg and a log Koc of 1.8879.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 77.25 L/kg and Log Koc: 1.8879.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 77.25 L/kg and Log Koc: 1.8879.

Endpoint:
adsorption / desorption, other
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: CC(C)[C@]1(O)CCC(=CC1)C
Key result
Type:
Koc
Value:
81.56 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.911 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 81.56 L/kg and a log Koc of 1.9115 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 81.56 L/kg and Log Koc: 1.9115.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 81.56 L/kg and Log Koc: 1.9115.

Endpoint:
adsorption / desorption, other
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: CC(C)C1(O)CCC(=CC1)C
Key result
Type:
Koc
Value:
81.56 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.911 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 81.56 L/kg and a log Koc of 1.9115 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 81.56 L/kg and Log Koc: 1.9115.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 81.56 L/kg and Log Koc: 1.9115.

Endpoint:
adsorption / desorption, other
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: CC(C)C1=CCC(C)(O)CC1
Key result
Type:
Koc
Value:
78.42 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.895 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 78.42 L/kg and a log Koc of 1.8945 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.

Endpoint:
adsorption / desorption, other
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: CC(=C)[C@H]1CC[C@@](CC1)(O)C
Key result
Type:
Koc
Value:
78.42 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.895 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 78.42 L/kg and a log Koc of 1.8945 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.

Endpoint:
adsorption / desorption, other
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: CC(=C)[C@H]1CC[C@@](CC1)(O)C
Key result
Type:
Koc
Value:
78.42 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.895 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 78.42 L/kg and a log Koc of 1.8945 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.

Endpoint:
adsorption / desorption, other
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: CC(C)C12CC1C(C)C=C2
Key result
Type:
Koc
Value:
1 077 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.032 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 1077 L/kg and a log Koc of 3.0324.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1077 L/kg and Log Koc: 3.0324.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1077 L/kg and Log Koc: 3.0324.

Endpoint:
adsorption / desorption, other
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: C[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O
Key result
Type:
Koc
Value:
74.33 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.871 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 74.33 L/kg and a log Koc of 1.8712.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 74.33 L/kg and Log Koc: 1.8712.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 74.33 L/kg and Log Koc: 1.8712.

Endpoint:
adsorption / desorption, other
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: CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2
Key result
Type:
Koc
Value:
75.77 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.879 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 75.77 L/kg and a log Koc of 1.8795 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 75.77 L/kg and Log Koc: 1.8795.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 75.77 L/kg and Log Koc: 1.8795.

Endpoint:
adsorption / desorption, other
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: CC1=CC[C@@H](CC1)C(C)(C)O
Key result
Type:
Koc
Value:
77.25 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.888 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 77.25 L/kg and a log Koc of 1.8879 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 77.25 L/kg and Log Koc: 1.8879.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 77.25 L/kg and Log Koc: 1.8879.

Endpoint:
adsorption / desorption, other
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: COc1ccc(CC=C)cc1
Key result
Type:
Koc
Value:
521 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
2.717 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 521 L/kg and a log Koc of 2.7168 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 7 521 L/kg and Log Koc: 2.7168.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 521 L/kg and Log Koc: 2.7168.

Endpoint:
adsorption / desorption, other
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: CC(=C1CCC(C)(O)CC1)C
Key result
Type:
Koc
Value:
78.42 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
1.895 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 78.42 L/kg and a log Koc of 1.8945 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 78.42 L/kg and Log Koc: 1.8945.

Endpoint:
adsorption / desorption, other
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: CC(C)C12CCC(C)(CC1)O2
Key result
Type:
Koc
Value:
233.6 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
2.368 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 233.6 L/kg and a log Koc of 2.3684 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 233.6 L/kg and Log Koc: 2.3684.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 233.6 L/kg and Log Koc: 2.3684.

Endpoint:
adsorption / desorption, other
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: CC(C)c1ccc(C)cc1
Key result
Type:
Koc
Value:
1 120 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.049 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 1120 L/kg and a log Koc of 3.0491 .

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1120 L/kg and Log Koc: 3.0491.

Endpoint:
adsorption / desorption, other
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: C=C1C(C2)C2(C(C)C)CC1
Key result
Type:
Koc
Value:
1 077 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.032 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test substance has a Koc of 1077 L/kg and a log Koc of 3.0324.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1077 L/kg and Log Koc: 3.0324.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1077 L/kg and Log Koc: 3.0324.

Description of key information

Weight of evidence: KOCWIN v2.00, MCI method. Koc was estimated to be in the range of 74.33 -1120 L/kg for all main components. Thus, the test substance has been determined to have a Koc = 1120 L/kg and a Log Koc = 3.0491, assuming the worst case scenario.

Key value for chemical safety assessment

Koc at 20 °C:
1 120

Additional information

Weight of evidence: The soil adsorption coefficient of the main components are available from EpiSuite calculation:

L-alpha terpineol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 77.25 L/kg (Log Koc of 1.8879).

D-alpha terpineol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 77.25 L/kg (Log Koc of 1.8879).

Terpinolene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).

Gamma terpineol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 78.42 L/kg (Log Koc of 1.8945).

Cineole: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 221.2 L/kg (Log Koc of 2.345).

Isocineole: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 233.6 L/kg (Log Koc of 2.3684).

L-Limonene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).

D-Limonene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).

Camphene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1020 L/kg (Log Koc of 3.0087).

Alpha terpinene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).

Gamma terpinene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).

Alpha pinene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1020 L/kg (Log Koc of 3.0087).

3 -terpinen-1 -ol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 78.42 L/kg (Log Koc of 1.8945).

+/-terpinen-4 -ol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 81.56 L/kg (Log Koc of 1.9115).

Beta fenchol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 74.33 L/kg (Log Koc of 1.8712).

cis/trans beta terpineol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 78.42 L/kg (Log Koc of 1.8945).

Beta thujene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1077 L/kg (Log Koc of 3.0324).

Sabinene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1077 L/kg (Log Koc of 3.0324).

Paracymene: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 1120 L/kg (Log Koc of 3.0491).

Estragole: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 521 L/kg (Log Koc of 2.7168).

Borneol: EPI-Suite, KOCWIN v2.00 (MCI method). The estimated soil adsorption coefficient (Koc) is 75.77 L/kg (Log Koc of 1.8795).

Based on the composition of the substance and a weight of evidence approach, the soil adsorption coefficient (Koc) is determined to be 1120 L/kg (Log Koc of 3.0491).