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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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1 this molecule is the one used in this study record
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E (linoleic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 5.06 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1 this molecule is the one used in this study record
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E (linolenic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 5.06 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1 this molecule is the one used in this study record
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E (oleic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH Guidance on (Q)SARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
Computational methods:
- Adsorption and desorption coefficients (Kd):
- Freundlich adsorption and desorption coefficients:
- Slope of Freundlich adsorption/desorption isotherms:
- Adsorption coefficient per organic carbon (Koc):
- Regression coefficient of Freundlich equation
- Other:
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 5.062 dimensionless
Validity criteria fulfilled:
not specified
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1 this molecule is the one used in this study record
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E (stearic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 5.06 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC this molecule is the one used in this study record
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and lipophilic as Alkaterge-E amide (linoleic), we expect the KOC value to be high and it is indeed what the QSAR model found. It is lower though than the KOC value of its analogue Alkaterge-E (linoleic) because it contains an amide function and this is the reason for finding a KOC that is not as large as its analogue.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 3.57 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC this molecule is the one used in this study
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and lipophilic as Alkaterge-E amide (linolenic), we expect the KOC value to be high and it is indeed what the QSAR model found. It is lower though than the KOC value of its analogue Alkaterge-E (linolenic) because it contains an amide function and this is the reason for finding a KOC that is not as large as its analogue.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 3.57 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC this molecule is the one used in this study record
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and lipophilic as Alkaterge-E amide (oleic), we expect the KOC value to be high and it is indeed what the QSAR model found. It is lower though than the KOC value of its analogue Alkaterge-E (oleic) because it contains an amide function and this is the reason for finding a KOC that is not as large as its analogue.
Guideline:
other: Reach guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 3.57 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O this molecule is the one used in this study record
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and lipophilic as Alkaterge-E amide (stearic), we expect the KOC value to be high and it is indeed what the QSAR model found. It is lower though than the KOC value of its analogue Alkaterge-E (stearic) because it contains an amide function and this is the reason for finding a KOC that is not as large as its analogue.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 3.57 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1 this molecule is the one used in this study report
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E ester (linoleic; linoleic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 9.98 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1 this molecule is the one used in this study report
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E (linolenic; linolenic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)OC1
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 9.98 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1 this molecule is the one used in this study reort
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E ester (oleic; oleic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 9.98 dimensionless
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
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
V4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
I have calculated the logKOC for the 12 molecules that we have identified in section 1.2 – Composition. List of SMILES for molecules within the domain of applicability (in decreasing order of concentration in the substance):
CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\CCCCCCCC
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\CCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\CCCCC
O=C(CCCCCCC/C=C\CCCCCCCC)OCC1(CC)N=C(CCCCCCC/C=C\CCCCCCCC)OC1
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCC1(CC)N=C(CCCCCCC/C=C\C/C=C\CCCCC)OC1
CCC1(CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=N1
CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1
O=C(NC(CO)(CO)CC)CCCCCCC/C=C\C/C=C\C/C=C\CC
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O
O=C(CCCCCCCC=CCC=CCC=CCC)OCC1(CC)N=C(CCCCCCCC=CCC=CCC=CCC)OC1
O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1 this molecule is the one used in this study report

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: the model KOCWIN v2.00, which is a module in EPI Suite, is widely recognized as a good model for the determination of loKOC of organic compounds. The output of the model is a number, the KOC value (and its logarithm)
- Unambiguous algorithm: the algorithm has been published in a Journal accessible to all; in addition, in the Help section of EPI suite, there is a detailed description of it. We have chosen to use the MCI method because it is more accurate and 4 molecules in our UVCB substance do not fall outside of the domain of application of the Kow QSAR model that is used in the KOCWIN model.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicability, i.e. the molecular weight of the molecule and the number of fragments that were used to make the KOC prediction as compared with the maximum allowed number of each kind of fragment.
- Appropriate measures of goodness-of-fit and robustness and predictivity: in the help section of EPI suite, the goodness of fit, the robustness and the predictivity are given.
- Mechanistic interpretation: again, in the help section of EPI suite, the rationale for the algorithm is given.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the 12 molecules that were used to calculate KOC have a molecular weight ranging from 361 to 634 g/mol which is in the range of applicability of EPI Suite (32 to 662 g/mol).
- Structural and mechanistic domains: by comparing the maximum allowed number of fragments of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 12 molecules I used to calculate KOC are within the structural fragment domain.
- Similarity with analogues in the training set: I did not really find any analogue of the query component. A lot of the molecules in the training set are pesticides that have no similarity with our product.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
In the case of substances that are very hydrophobic, and very lipophilic as Alkaterge-E (stearic; stearic), we expect the logKOC value to be very high and it is indeed what the QSAR model found.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
GLP compliance:
no
Specific details on test material used for the study:
SMILES: O=C(CCCCCCCCCCCCCCCCC)OCC1(CC)N=C(CCCCCCCCCCCCCCCCC)OC1
Type:
log Koc
Remarks:
Using the MCI method
Value:
ca. 9.98 dimensionless

Description of key information

The Koc value that is reported below is the Koc that was calculated by first calculating the weighted log Koc of the mixture using the log Koc values of each individual component (and forgetting the 3% unknown in the product); then this weighted average logKoc was used to calculate Koc. The average weighted log Koc value was found to be 5.80, hence Koc = 632 718. Concerning the Kow value of each component of this UVCB substance, there are essentially 3 forms of molecules, each form existing in the different fatty chain present in raw material Tall oil fatty acid (oleic, linoleic, linolenic, stearic). These 3 forms are the oxazoline form, the amide form and the ester form. According to the QSAR MCI model that was used, the 4 oxazolin forms have Koc = 5.06; the 4 amide forms have Koc = 3.57 and the 4 ester forms have Koc = 9.98.

Key value for chemical safety assessment

Koc at 20 °C:
632 718

Additional information

Calculation of the Koc of Alkaterge-E, from EPI QSAR estimations for each component:

Components Conc (%) QSAR LogKOC KOCWIN Model
Alkaterge-E (oleic) 20,79 5,06
Alkaterge-E amide (oleic) 18,20 3,57
Alkaterge-E (linoleic) 15,40 5,06
Alkaterge-E amide (linoleic) 13,48 3,57
Alkaterge-E (linolenic) 1,16 5,06
Alkaterge-E (stearic) 1,16 5,06
Alkaterge-E amide (linolenic) 1,01 3,57
Alkaterge-E amide (stearic) 1,01 3,57
Alkaterge-E ester (oleic; oleic) 13,39 9,98
Alkaterge-E ester (linoleic; linoleic) 9,92 9,98
Alkaterge-E ester (linolenic; linolenic) 0,74 9,98
Alkaterge-E (stearic; stearic) 0,74 9,98
Unknown 3,00
LogKOC/KOC of Alkaterge-E logKoc = 5,80
Koc = 632718