Condensation products of fatty acids, tall oil with 2-amino-2-ethylpropanediol

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition
. However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability:
as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D
with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set:
I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate):
I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSAR R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMIILES: CCC1(CO)COC(CCCCCCCC=CCC=CCCCCC)=N1

Type:

log Pow

Partition coefficient:

ca. 8.8

Temp.:

20 °C

Remarks on result:

other: pH isnot relevant to this substance

Remarks:

QSAR predicted value

KOWWIN predicted that Alkaterge-E (linoleic) has a log Kow = 8.80. See section 1.4, HPLC report, for naming of the different consituents in this UVCB.

Reference 2

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition
. However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability:
as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D
with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set:
I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate):
I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CCC1(CO)COC(CCCCCCCC=CCC=CCC=CCC)=N1

Type:

log Pow

Partition coefficient:

ca. 8.58

Temp.:

20 °C

Remarks on result:

other: pH is not relevant to this substance

Remarks:

QSAR predicted value

KOWWIN predicted that Alkaterge-E (linolenic) has a log Kow = 8.58. See section 1.4, HPLC report, for naming of the different consituents in this UVCB.

Reference 3

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition . However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability: as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set: I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate): I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CCC1(CO)COC(CCCCCCC/C=C\CCCCCCCC)=N1

Type:

log Pow

Partition coefficient:

ca. 9.01

Temp.:

20 °C

Remarks on result:

other: pH is not relevant to this substance

Remarks:

QSAR predicted value

KOWWIN predicted that Alkaterge-E (oleic) has a log Kow = 9.01. See section 1.4, HPLC report, for naming of the different consituents in this UVCB.

Reference 4

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition
. However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability:
as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D
with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set:
I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate):
I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CCC1(CO)COC(CCCCCCCCCCCCCCCCC)=N1

Type:

log Pow

Partition coefficient:

ca. 9.23

Temp.:

20 °C

Remarks on result:

other: pH is not relevant to this substance

Remarks:

QSAR predicted value

KOWWIN predicted that Alkaterge-E (stearic) has a log Kow = 9.23. See section 1.4, HPLC report, for

naming of the different consituents in this UVCB.

Reference 5

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition
. However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability:
as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D
with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set:
I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate):
I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water
partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: O=C(NC(CO)(CO)CC)CCCCCCCC=CCC=CCCCCC

Type:

log Pow

Partition coefficient:

ca. 6.77

Temp.:

20 °C

Remarks on result:

other: pH is not relevant to this substance

Remarks:

QSAR predicted value

Conclusions:

KOWWIN predicted that Alkaterge-E amide (linoleic) has a log Kow = 6.77. See section 1.4, HPLC report, for naming of the different consituents in this UVCB.

Reference 6

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition
. However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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 record
CCCCCCCCCCCCCCCCCC(NC(CO)(CO)CC)=O

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability:
as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D
with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set:
I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate):
I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: O=C(NC(CO)(CO)CC)CCCCCCCC=CCC=CCC=CCC

Type:

log Pow

Partition coefficient:

ca. 6.55

Temp.:

20 °C

Remarks on result:

other: pH is not relevant to this substance

Remarks:

QSAR predicted value

KOWWIN predicted that Alkaterge-E amide (linolenic) has a log Kow = 6.55. See section 1.4, HPLC report, for naming of the different consituents in this UVCB.

Reference 7

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition
. However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability:
as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D
with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set:
I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate):
I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: O=C(NC(CO)(CO)CC)CCCCCCCC=CCCCCCCCC

Type:

log Pow

Partition coefficient:

ca. 6.98

Temp.:

20 °C

Remarks on result:

other: pH is not relevant to this substance

Remarks:

QSAR predicted value

KOWWIN predicted that Alkaterge-E amide (oleic) has a log Kow = 6.98. See section 1.4, HPLC report, for

naming of the different consituents in this UVCB.

Reference 8

Endpoint:

partition coefficient

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 logKow for the molecules that we have identified in section 1.2 - Composition
. However, some of them are
outside the domain of applicability (because they contain too many -CH2- fragments allowed by the software as listed in annex D in it).
Nevertheless, if we add all the molecules that are in the domain of applicability, we arrive at about 72% of the product content.
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
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

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 KOWWIN v1.68, which is a module in EPI Suite, is widely recognized as a good model for the determination of partition coefficients of organic compounds. The output of the model is a number, the Kow 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.
- Defined domain of applicability:
as recommended in the ECHA guidance document, each molecule that I ran with this model, I checked the domain of applicablity, i.e. the molecular weight of the molecule and the number of fragments that were used to make the Kow 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 8 molecules that were used to calculate logKow have a molecular weight ranging from 361 to 385 g/mol which is in the range of applicability of EPI Suite. The 4 other molecules that were identified in this UVCB substance range from 621 to 634 g/mol. They are also in the applicability domain for molecular weight.
- Structural and mechanistic domains: by comparing the maximum allowed number of fragements of different kinds as listed in Appendix D
with the number of fragments used by EPI suite, I could determine that all the 8 molecules I used to calculate logKow are within the structural fragment domain. The 4 other moelcules identified in the product are not.
- Similarity with analogues in the training set:
I did not find any closely related compound in the training and validation sets, but compounds such as 8-hexadecenoic acid (CAS 17004-62-5), hexadecanoic acid (CAS 57-10-3), methyl oleate (CAS 112-62-9, methyl stearate (CAS 112-61-8) or eicosanoic acid methyl ester (CAS 1120-28-1) are related to the major part of our substance and they all have high logKow values. The prediction versus experimental fit is good in all these cases:
8-hexadecenoic acid: Exp log Kow = 6.58 Cal'd log Kow = 6.75
hexadecanoic acid: Exp log Kow = 7.17 Cal'd log Kow = 6.96
methyl oleate: Exp log Kow = 7.45 Cal'd log Kow = 8.02
methyl stearate Exp log Kow = 8.35 Cal'd log Kow = 8.23
eicosanoic acid methyl ester Exp log Kow = 9.30 Cal'd log Kow = 9.21
- Other considerations (as appropriate):
I have also calculated the logKow value for the 4 molecules that are outside the structural fragment domain, and as expected the values that were calculated are even higher than for the 8 molecules that are in the domain of applicability. However, they are so huge, due to the presence of two long aliphatic chains, that it is not worth mentioning them precisely.

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, Oxazoline, we expect the logKow value to be very high and it is indeed what the QSAR model found. Whether or not the prediction is very accurate or not, does not matter since we are at very high values. Having a calculated logKow of 9.01 or 10 or 8, is the same for classification and labelling and/or risk assessment.

Guideline:

other: REACH guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M and P.H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CCCCCCCCCCCCCCCCCC(=O)(NC(CO)(CO)CC)

Type:

log Pow

Partition coefficient:

ca. 7.2

Temp.:

20 °C

Remarks on result:

other: pH is not relevant to this substance

Remarks:

QSAR predicted value

KOWWIN predicted that Alkaterge-E amide (stearic) has a log Kow = 7.20. See section 1.4, HPLC report, for naming of the different consituents in this UVCB.

Description of key information

The log Kow has been evaluated for each of the 12 identified constituents in this UVCB substance, except for the 4 molecules that are not in the domain of applicability due to the too high number of aliphatic carbons. However, for these 4 constituents, the presence of two long aliphatic chains undoubtedly leads to a very high logKow value, even higher than for the other constituents in this series. The log Kow values in the 8 molecules within the domain applicability range from 6.55 to 9.23. The oxazoline forms are on the higher end of this range and the amide forms are on the lower end. We can use the log Kow value of the consituent at the highest concentration in this UVCB as representing well the overall log Kow of the overall product. It is the molecule that we call Alkaterge-E (oleic) and its log Kow = 9.01. The explanation of the naming of all the constituents is given in attachment in the analytical endpoint 1.4 in the HPLC report. (the chemical names are really impractical to use).

Key value for chemical safety assessment

Log Kow (Log Pow):

9.01

at the temperature of:

20 °C