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EC number: 919-697-6 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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
- 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
- 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
- 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
- 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.
Referenceopen allclose all
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.
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.
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.
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.
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.
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.
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.