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Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-12 to 2017-12-12
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : O=C(O)CCc(cccc1)c1
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 1.84 as input (value taken from experimental DB, proposed by default by the model KOCWIN v2.00).
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 1.84 has been used, value taken from the experimental DB of the QSAR model KOCWIN v 2.00
Key result
Type:
Koc
Value:
42.39 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
53.88 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
14.91 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
94.8 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
None.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 42.39 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 1.63
Executive summary:

There are no experimental value for adsorption/desorption of the constituent 3-phenylpropanoic acid. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 1.98, Koc = 94.8 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 1.73, Koc = 53.88 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 1.84): Log Koc = 1.17, Koc = 14.91 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 42.39 L/kg

This gives a Log Koc = 1.63

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-13 to 2017-12-13
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : CC1=CCC2CC1C2(C)C
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 4.44 as input (value taken from experimental DB, proposed by default by the model KOCWIN v2.00).
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 4.44 has been used, value taken from the experimental DB of the QSAR model KOCWIN v 2.00
Key result
Type:
Koc
Value:
2 493.6 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
1 020 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
7 130 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
2 132.1 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
None.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 2493.6 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 3.40.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent alpha pinene. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 3.33, Koc = 2132.1 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 3.01, Koc = 1020 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 4.44): Log Koc = 3.85, Koc = 7130 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 2493.6 L/kg

This gives a Log Koc = 3.40.

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-11-06 to 2017-11-06
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : O=C(C(C(C1C2)(C)C)(C2)C)C1
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 2.38 as input
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 2.38 has been used.
Key result
Type:
Koc
Value:
179.7 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
117.1 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
273.6 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
181 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
Not relevant.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 179.7 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 2.25.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent camphor. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 2.26, Koc = 181 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 2.07, Koc = 117.1 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 2.38): Log Koc = 2.44, Koc = 273.6 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 179.7 L/kg

This gives a Log Koc = 2.25

Endpoint:
adsorption / desorption: screening
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Justification for type of information:
The substance is a dark brown solid. Water solubility and partition coefficient were not possible to perform. Koc study (OECD 121) is a HPLC study such as Water solubility and partition coefficient studies. As it was not possible to perform water solubility and partition coefficient studies, it is not possible to perform OECD 121 study.
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-13 to 2017-12-13
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of two different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software

The QSAR described in the TGD (2003), developped by Sabljic and Güsten (1995) was not used for determination of the Koc, as the substance is outside the applicability domain of this QSAR.
Indeed, the substance has a log Kow > 8.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 8.29 as input (value proposed by default by the model KOCWIN v2.00).

The QSAR described in the TGD (2003), developped by Sabljic and Güsten (1995) was not used for determination of the Koc, as the substance is outside the applicability domain of this QSAR.
Indeed, the substance has a log Kow > 8.
Key result
Type:
Koc
Value:
155 247.18 L/kg
Remarks on result:
other: Geometric mean of the 2 QSARs
Type:
Koc
Value:
86 510 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
278 600 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
None.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 155247.18 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 5.19.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent ethyl linoleate. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

MCl Method from KOCWIN v2.00: Log Koc = 4.94, Koc = 86510 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 8.29): Log Koc = 5.45, Koc = 278600 L/kg

The QSAR described in the TGD (2003), developped by Sabljic and Güsten (1995) was not used for determination of the Koc, as the substance is outside the applicability domain of this QSAR.

Indeed, the substance has a log Kow > 8.

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 155247.18 L/kg

This gives a Log Koc = 5.19

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-13 to 2017-12-13
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : CCCCCCCCCCCCCCCC(=O)OCC
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 7.74 as input (value proposed by default by the model KOCWIN v2.00).
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 7.74 has been used, value taken from the QSAR model KOCWIN v 2.00
Key result
Type:
Koc
Value:
73 645 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
26 050 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
138 300 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
110 866.4 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
Not relevant.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 73645 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 4.87.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent ethyl palmitate. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 5.05, Koc = 110866.4 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 4.42, Koc = 26050 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 7.74): Log Koc = 5.14, Koc = 138300 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 73645 L/kg

This gives a Log Koc = 4.87

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-13 to 2017-12-13
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : CC(=O)OC1CC2CCC1(C2(C)C)C
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 4.3 as input (value taken from experimental DB, proposed by default by the model KOCWIN v2.00).
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 4.3 has been used, value taken from the experimental DB of the QSAR model KOCWIN v 2.00
Key result
Type:
Koc
Value:
1 097.4 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
423.7 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
1 730 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
1 803 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
Not relevant.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 1097.4 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 3.04.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent isobornyl acetate. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 3.256, Koc = 1803 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 2.63, Koc = 423.7 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 4.3): Log Koc = 3.24, Koc = 1730 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 1097.4 L/kg

This gives a Log Koc = 3.04.

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-13 to 2017-12-13
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : CCCCCC
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 3.90 as input (value taken from experimental DB, proposed by default by the model KOCWIN v2.00).
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 3.90 has been used, value taken from the experimental DB of the QSAR model KOCWIN v 2.00
Key result
Type:
Koc
Value:
708.6 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
131.5 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
2 423 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
1 116.9 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
Not relevant.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 708.6 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 2.85.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent 3-phenylpropanoic acid. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 3.05, Koc = 1116.9 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 2.12, Koc = 131.5 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 3.90): Log Koc = 3.38, Koc = 2423 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 708.6 L/kg

This gives a Log Koc = 2.85

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-13 to 2017-12-13
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : CC(C)O
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 0.05 as input (value taken from experimental DB, proposed by default by the model KOCWIN v2.00).
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 0.05 has been used, value taken from the experimental DB of the QSAR model KOCWIN v 2.00
Key result
Type:
Koc
Value:
3.89 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
1.53 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
3.478 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
11.12 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
Not relevant.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 3.89 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 0.59.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent 3-phenylpropanoic acid. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 1.046, Koc = 11.12 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 0.18, Koc = 1.53 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 0.05): Log Koc = 0.54, Koc = 3.48 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 3.89 L/kg

This gives a Log Koc = 0.59.

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-12-13 to 2017-12-13
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:
Use of valid QSARs
Justification for type of information:
QSAR predictions. See QMRF and QPRf in the "attached backgound material" section.
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc as the geometric mean of results obtained by means of QSARs.
Qualifier:
according to
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Key value estimated by the geometric mean of 3 different QSARs as follows:
- Koc calculated by Molecular Connectivity Index (MCI) using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from log kow using KOCWIN v2.00 from EPISUITE 4.1 software
- Koc calculated from Log Kow according to TGD 2003.
GLP compliance:
no
Remarks:
Calculated results
Type of method:
other: QSAR
Media:
soil
Specific details on test material used for the study:
SMILES : CC1(C2C[C@@H](C(=C)C1C2)O)C
Radiolabelling:
no
Test temperature:
Not relevant.
Details on study design: HPLC method:
Not relevant.
Analytical monitoring:
not required
Details on sampling:
Not relevant.
Details on matrix:
Not relevant.
Details on test conditions:
Not relevant.
Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Calculations using log kow of 2.81 as input (value proposed by default by the model KOCWIN v2.00).
- Calculations from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02. A log kow = 2.81 has been used, value taken from the QSAR model KOCWIN v 2.00
Key result
Type:
Koc
Value:
141.7 L/kg
Remarks on result:
other: Geometric mean of the 3 QSARs
Type:
Koc
Value:
80.34 L/kg
Remarks on result:
other: MCI method from KOCWIN v2.00
Type:
Koc
Value:
116.9 L/kg
Remarks on result:
other: Log kow method from KOCWIN v 2.00
Type:
Koc
Value:
302.8 L/kg
Remarks on result:
other: According to TGD 2003 (equations defined by Sabljic and Güsten (1995) for non hydrophobic substances)
Details on results (HPLC method):
Not relevant.
Adsorption and desorption constants:
Not relevant.
Recovery of test material:
Not relevant.
Concentration of test substance at end of adsorption equilibration period:
Not relevant.
Concentration of test substance at end of desorption equilibration period:
Not relevant.
Transformation products:
no
Details on results (Batch equilibrium method):
Not relevant.
Statistics:
Not relevant.

None.

Validity criteria fulfilled:
yes
Conclusions:
The substance exhibits a Koc of 141.7 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 2.15.
Executive summary:

There are no experimental value for adsorption/desorption of the constituent trans pinocarveol. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 2.48, Koc = 302.8 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 1.90, Koc = 80.34 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 2.81): Log Koc = 2.07, Koc = 116.9 L/kg

 

ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value of a compound as the geometric mean of results obtained by means of QSARs.

Geometric mean of Koc = 141.7 L/kg

This gives a Log Koc = 2.15

Description of key information

An experimental study on the NCS itself to determine the adsorption was technically not feasible due to the complex nature of the substance.

Nevertheless, some constituents of the NCS are known. For information, these constituents exhibit Koc values ranging from 3.89L/kg to 1550247.18 L/kg, estimated by the use of 3 different QSAR Methods. This corresponds to log Koc ranging from 0.59 to 5.19.

Because of the low concentration of these constituents in the NCS (unknown constituents representing 88 to 99.5% w/w according to the SIP), these koc values cannot be considered representative of the NCS itself and the constituent approach is not regarded as an acceptable method to be used for this substance.

Key value for chemical safety assessment

Additional information