Castor Oil, reaction product with Soybean Oil

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption, other

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

15.2 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

17.1 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: (-C-CO-O-C-) ester and (-C-OH) aliphatic alcohol. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 27.5 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 1196 g/mole the substance is out of the range of the training set (32 - 665 g/mole) as well as in the validation set (27 - 991 g/mole). Regarding the structure of (8Z,11Z)-8,11-Heptadecadienyl 2,3-bis[(Z)-11-hydroxy- 8- heptadecenylcarbonyloxy]propyl (Z)-2-hexyl-4-tridecenedioate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

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 appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon 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 KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 1.56e+015 L/kg (logKow method) and 1e+010 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) for (8Z,11Z)-8,11-Heptadecadienyl 2,3-bis[(Z)-11-hydroxy-8-heptadecenylcarbonyl oxy] ropyl (Z)-2-hexyl-4-tridecenedioate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated to be 1.56e+015 L/kg (logKow method), and 1.e+010 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Reference 2

Endpoint:

adsorption / desorption, other

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

13.3 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

12.2 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: (-C-CO-O-C-) ester and (-C-OH) aliphatic alcohol. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 21.3 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 897 g/mole the substance is out of the range of the training set (32 - 665 g/mole) but in the validation set (27 - 991 g/mole). Regarding the structure of (8Z,11Z)-8,11-Heptadecadienyl 3-[(8Z,11Z)-8,11-heptadeca dienylcarbonyloxy]-2-hydroxypropyl (Z)-2-hexyl-4-tridecenedioate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

Adequacy of prediction:

The result for (8Z,11Z)-8,11-Heptadecadienyl 3-[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]-2-hydroxypropyl (Z)-2-hexyl-4- tridecenedioate falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon partition coefficient for (8Z,11Z)-8,11-Heptadecadienyl 3-[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]-2-hydroxypropyl (Z)-2-hexyl-4-tridecenedioate using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 1.497e+012 L/kg (logKow method) and 1e+010 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) for (8Z,11Z)-8,11-Heptadecadienyl 3-[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]-2- hydroxypropyl (Z)-2-hexyl-4-tridecenedioate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated to be 1.497e+012 L/kg (logKow method), and 1e+010 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Reference 3

Endpoint:

adsorption / desorption, other

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

13.3 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

14.2 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments was applied: (-C-CO-O-C-) ester. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 22.65 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 879 g/mole the substance is out of the range of the training set (32 - 665 g/mole) but in the validation set (27 - 991 g/mole). Regarding the structure of 2,3-Bis[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]propyl (9Z,12Z)-9,12-octadecadienoate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

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 appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon partition coefficient for 2,3-Bis[(8Z,11Z)-8,11-heptadecadienylcarbonyloxy]propyl (9Z,12Z)-9,12-octadecadienoate using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 2.1e+013 L/kg (logKow method) and 1e+010 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) 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 Koc was estimated to be 2.1e+013 L/kg (logKow method), and 1e+010 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Reference 4

Endpoint:

adsorption / desorption, other

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

10.5 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

12.2 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: (-C-CO-O-C-) ester and (-C-OH) aliphatic alcohol. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 19.1 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 933 g/mole the substance is out of the range of the training set (32 - 665 g/mole) but in the validation set (27 - 991 g/mole). Regarding the structure of 2,3-Bis[(Z)-11-hydroxy-8-heptadecenylcarbonyloxy] propyl (Z)-12-hydroxy-9-octadecenoate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

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 appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon partition coefficient for 2,3-Bis[(Z)-11-hydroxy-8-heptadecenylcarbonyloxy]propyl (Z)-12-hydroxy-9-octadecenoate using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 3.348e+013 L/kg (logKow method) and 1e+010 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) 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 Koc was estimated to be 3.348e+013 L/kg (logKow method), and 1e+010 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Reference 5

Endpoint:

adsorption / desorption, other

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

3.46 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

3.03 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: (-C-CO-O-C-) ester and (-C-OH) aliphatic alcohol. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 6.19 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 355 g/mole the substance is in the range of the training set (32 - 665 g/mole) as well as in the validation set (27 - 991 g/mole). Regarding the structure of 2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

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 appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon partition coefficient for 2,3-Dihydroxypropyl (9Z,12Z)-9,12-octadecadienoate using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 2887 L/kg (logKow method) and 1066 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) 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 Koc was estimated to be 2887 L/kg (logKow method), and 1066 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Reference 6

Endpoint:

adsorption / desorption, other

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

6.83 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

7.33 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: (-C-CO-O-C-) ester and (-C-OH) aliphatic alcohol. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 13.3 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 635 g/mole the substance is in the range of the training set (32 - 665 g/mole) as well as in the validation set (27 - 991 g/mole). Regarding the structure of 3-[(Z)-11-Hydroxy-8-heptadecenylcarbonyloxy]-2-hydroxypropyl (9Z,12Z)-9,12-octadecadienoate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

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 appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon partition coefficient for 3-[(Z)-11-Hydroxy-8-heptadecenylcarbonyloxy]-2-hydroxypropyl (9Z,12Z)-9,12-octadecadienoate using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 2.126e+007 L/kg (logKow method) and 6.811e+006 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) 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 Koc was estimated to be 2.126e+007 L/kg (logKow method), and 6.811e+006 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Reference 7

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

19.13 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

22.2 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: 2 (-C-OH) group (aliphatic alcohol) and 2 Ester (-C-CO-O-C-). For estimation of logKoc according to the logKow method the estimated logKow of 34.63 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 1476.35 g/mole the substance is out of the range of the training set (32 - 665 g/mole) as well as of the validation set (27 - 991 g/mole). Regarding the structure of (9Z)-18-(2-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-{[(9Z)-12- hydroxyoctadec-9-enoyl]oxy}octadec-9 -enoyl]oxy}propoxy)-18-oxooctadec-9-en-7-yl (9Z,12Z)-octadeca-9,12-dienoate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

Adequacy of prediction:

The result for (9Z)-18-(2-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}octadec- 9-enoyl]oxy}propoxy)-18-oxooctadec-9-en-7-yl (9Z,12Z)-octadeca-9,12-dienoate falls within the applicability domain described above and the

estimation rules applied for the substance appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon partition coefficient for Substance using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 1.34E19 L/kg (logKow method) and 1E10 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) for (9Z)-18-(2-{[(9Z)-12-hydroxyoctadec-9 -enoyl]oxy}-3-{[(9Z)-12-{[(9Z)-12-

hydroxyoctadec-9-enoyl]oxy}octadec-9-enoyl]oxy}propoxy)-18-oxooctadec-9-en-7-yl (9Z,12Z)-octadeca-9,12-dienoate

was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated to be 1.34E19 L/kg (logKow method) and 1E10 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of (9Z)-18-(2-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-{[(9Z)-12 -hydroxyoctadec

-9-enoyl]oxy}octadec-9- enoyl]oxy}propoxy)-18-oxooctadec-9-en-7-yl (9Z,12Z)-octadeca-9,12-dienoate is not taken into account by the program.

Reference 8

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

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: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program 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: Estimation

Media:

soil

Radiolabelling:

no

Type:

log Koc

Value:

2.72 dimensionless

Remarks on result:

other: calculation (logKow method)

Type:

log Koc

Value:

3.23 dimensionless

Remarks on result:

other: calculation (MCI method)

Validity of the model:

1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc

2. Unambigous algorithm: The molecule is first classified as a polar substance. Based on structure of the molecule, the following fragments were applied: 2 (-C-OH) group (aliphatic alcohol) and Ester (-C-CO-O-C-). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the estimated logKow of 4.86 as calculated by the program was used.

3. Applicable domain: With a molecular weight of 372.55 g/mole the substance is within the range of the training set (32 - 665 g/mole) as well as in the validation set (27 - 991 g/mole). Regarding the structure of 2,3-dihydroxypropyl (9Z)-12-hydroxyoctadec-9-enoate, the fragment descriptors found by the program are complete.

4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.

4b.Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.

5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon.

Adequacy of prediction:

The result for 2,3-dihydroxypropyl (9Z)-12-hydroxyoctadec-9-enoate falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate.

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR determination of the carbon partition coefficient for Substance using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 530.7 L/kg (logKow method) and 1711 L/kg (MCI method) for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.

Executive summary:

The organic carbon partition coefficient (Koc) for 2,3-dihydroxypropyl (9Z)-12-hydroxyoctadec-9-enoate was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated to be 530.7 L/kg (logKow method), and 1711 L/kg (MCI method). The results relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of 2,3-dihydroxypropyl (9Z)-12-hydroxyoctadec-9-enoate is not taken into account by the program.

Description of key information

QSAR calculations were performed for the reaction educts as well as for several representative reaction structures. All estimated log Koc values were higher than 2.72 and most of the log Koc`s were in the range 10.5 - 22.2 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 Koc as key value as only for the substance with this log Koc bioavailability and exposure to organisms can be expected if at all.

Key value for chemical safety assessment

Koc at 20 °C:

525

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 Koc range. The estimations revealed very high log Koc for all educts and representative structures.

[LogKoc: 2.72]