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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
27.5
Temp.:
25 °C
Remarks on result:
other: neutral pH assumed

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: -CH3, -CH2 -, -CH (aliphatic carbon), =CH- or =C< (olefinic carbon), -OH (hydroxyl, aliphatic attach) and -C(=O)O (ester, aliphatic attach). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 1196 g/mole the substance is out of the range of the training set (18.02 - 719.92). An individual uncertainty for the investigated substance is that it is slightly above the upper range limit of the training set.

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for (8Z,11Z)-8,11-Heptadecadienyl 2,3-bis[(Z)-11-hydroxy-8-heptadecenylcarbonyloxy] propyl (Z)-2-hexyl-4-tridecenedioate falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient for (8Z,11Z)-8,11-Heptadecadienyl 2,3-bis[(Z)-11-hydroxy-8-heptadecenylcarbonyloxy]propyl (Z)-2-hexyl-4-tridecenedioate using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 27.5 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) for (8Z,11Z)-8,11-Heptadecadienyl 2,3-bis[(Z)-11-hydroxy-8-hepta decenylcarbonyloxy]propyl (Z)-2-hexyl-4-tridecenedioate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 27.5. The predicted value can be considered reliable yielding a useful result for further assessment.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
21.3
Temp.:
25 °C
Remarks on result:
other: neutral pH assumed

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: -CH3, -CH2 -, -CH (aliphatic carbon), =CH- or =C< (olefinic carbon), -OH (hydroxyl, aliphatic attach) and -C(=O)O (ester, aliphatic attach). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 897 g/mole the substance is out of the range of the training set (18.02 - 719.92) but in the range of the validation set (27.03 - 991.15).

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for (8Z,11Z)-8,11-Heptadecadienyl 3-[(8Z,11Z)-8,11-hepta decadienylcarbonyloxy] -2- hydroxypropyl (Z)-2-hexyl-4-tridecenedioate falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient for (8Z,11Z)-8,11-Heptadecadienyl 3-[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]-2-hydroxypropyl (Z)-2-hexyl-4-tridecenedioate using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 21.3 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) for (8Z,11Z)-8,11-Heptadecadienyl 3-[(8Z,11Z)-8,11-heptadecadienyl carbonyloxy]-2-hydroxypropyl (Z)-2-hexyl-4-tridecenedioate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 21.3. The predicted value can be considered reliable yielding a useful result for further assessment.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
22.6
Temp.:
25 °C
Remarks on result:
other: neutral pH assumed

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: -CH3, -CH2 -, -CH (aliphatic carbon), =CH- or =C< (olefinic carbon) and -C(=O)O (ester, aliphatic attach). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 879 g/mole the substance is out of the range of the training set (18.02 - 719.92) but in the range of the validation set (27.03 - 991.15).

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for 2,3-Bis[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]propyl (9Z,12Z)- 9,12-octadecadienoate falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient for 2,3-Bis[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]propyl (9Z,12Z)-9,12-octadecadienoate using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 22.6 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) for 2,3-Bis[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]propyl (9Z,12Z)-9,12-octadecadienoate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 22.6. The predicted value can be considered reliable yielding a useful result for further assessment.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
19.1
Temp.:
25 °C
Remarks on result:
other: neutral pH assumed

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: -CH3, -CH2 -, -CH (aliphatic carbon), =CH- or =C< (olefinic carbon), -OH (hydroxyl, aliphatic attach) and -C(=O)O (ester, aliphatic attach). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 933 g/mole the substance is out of the range of the training set (18.02 - 719.92) but in the range of the validation set (27.03 - 991.15).

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for 2,3-Bis[(Z)-11-hydroxy-8-heptadecenylcarbonyloxy]propyl (Z)-12-hydroxy- 9-octadecenoate falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient for 2,3-Bis[(Z)-11-hydroxy-8-heptadecenylcarbonyloxy]propyl (Z)-12-hydroxy-9-octadecenoate using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 19.1 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) for 2,3-Bis[(Z)-11-hydroxy-8-heptadecenylcarbonyloxy]propyl (Z)-12-hydroxy-9-octadecenoate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 19.1. The predicted value can be considered reliable yielding a useful result for further assessment.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.19
Temp.:
25 °C
Remarks on result:
other: neutral pH assumed

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: -CH3, -CH2 -, -CH (aliphatic carbon), =CH- or =C< (olefinic carbon), -OH (hydroxyl, aliphatic attach) and -C(=O)O (ester, aliphatic attach). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 355 g/mole the substance is in the range of the training set (18.02 - 719.92) as well as in the range of the validation set (27.03 - 991.15).

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for 2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient for 2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 6.19 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) for 2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 6.19. The predicted value can be considered reliable yielding a useful result for further assessment.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
13.3
Temp.:
25 °C
Remarks on result:
other: neutral pH assumed

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: -CH3, -CH2 -, -CH (aliphatic carbon), =CH- or =C< (olefinic carbon), -OH (hydroxyl, aliphatic attach) and -C(=O)O (ester, aliphatic attach). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 635 g/mole the substance is in the range of the training set (18.02 - 719.92) as well as in the range of the validation set (27.03 - 991.15).

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for 3-[(Z)-11-Hydroxy-8-heptadecenylcarbonyloxy]-2-hydroxypropyl (9Z,12Z)-9,12-octadecadienoate falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient for 3-[(Z)-11-Hydroxy-8-heptadecenylcarbonyloxy]-2-hydroxypropyl (9Z,12Z)-9,12-octadecadienoate using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 13.3 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) for 3-[(Z)-11-Hydroxy-8-heptadecenylcarbonyloxy]-2-hydroxypropyl (9Z,12Z)-9,12-octadecadienoate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 13.3. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

QSAR calculations were performed for the reaction educts as well as for several representative reaction structures. The lowest estimated log Kow value was 4.86 and most of the log Kow`s were in the range 13.3 -34.6 which indicates (very) high lipophilicity and potentially irreversible binding to particles or surfaces. The reasonable worst case is to consider the lowest of these log Kow as key value as only for the substance with this log Kow bioavailability and exposure to organisms can be expected if at all.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.86

Additional information

QSAR estimations were performed, as for a UVCB substance with multiple reaction products a defined partition coefficient may not experimentally be determined but only a log Kow range. The estimations revealed very high log Kow's for all educts and representative structures.