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EC number: 478-920-0 | CAS number: 457632-32-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 02. July - 16. July 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPIWEB 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
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: log Pow
- Unambiguous algorithm: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Defined domain of applicability: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Appropriate measures of goodness-of-fit and robustness and predictivity: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Mechanistic interpretation: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
5. APPLICABILITY DOMAIN
due to the high number of fragements (>= 18 -CH2-, >= 10 -O-CH2-HOCH2-CH2-O-), the constituents of the substance do not fit the established domain of the model.
However the these structural elements are contained due to a certain number of fragments included in the domain and
the results are treated as threshold values for hazard assessment and characterisation
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
the prediction yields the requested Endpoint LogPOW,
results are treated as threshold values for hazard assessment and characterisation - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculation of the endpoint using the well established program EPIweb 4.1
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P.
- Analytical method:
- other: QSAR calculation of the endpoint using the well established program EPIweb 4.1
- Type:
- log Pow
- Partition coefficient:
- 7.51
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- The LogPow for the theoretical constituent is calculated to be 7.51.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 02. July - 16. July 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPIWEB 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
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: log Pow
- Unambiguous algorithm: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Defined domain of applicability: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Appropriate measures of goodness-of-fit and robustness and predictivity: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Mechanistic interpretation: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
5. APPLICABILITY DOMAIN
due to the high number of fragements (>= 18 -CH2-, >= 10 -O-CH2-HOCH2-CH2-O-), the constituents of the substance do not fit the established domain of the model.
However the these structural elements are contained due to a certain number of fragments included in the domain and
the results are treated as threshold values for hazard assessment and characterisation
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
the prediction yields the requested Endpoint LogPOW,
results are treated as threshold values for hazard assessment and characterisation - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculation of the endpoint using the well established program EPIweb 4.1
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P.
- Analytical method:
- other: QSAR calculation of the endpoint using the well established program EPIweb 4.1
- Type:
- log Pow
- Partition coefficient:
- -2.91
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- The LogPow for the theoretical constituent is calculated to be -2.91.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 02. July - 16. July 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPIWEB 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC(O)=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: log Pow
- Unambiguous algorithm: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Defined domain of applicability: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Appropriate measures of goodness-of-fit and robustness and predictivity: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Mechanistic interpretation: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
5. APPLICABILITY DOMAIN
due to the high number of fragements (>= 18 -CH2-, >= 10 -O-CH2-HOCH2-CH2-O-), the constituents of the substance do not fit the established domain of the model.
However the these structural elements are contained due to a certain number of fragments included in the domain and
the results are treated as threshold values for hazard assessment and characterisation
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
the prediction yields the requested Endpoint LogPOW,
results are treated as threshold values for hazard assessment and characterisation - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculation of the endpoint using the well established program EPIweb 4.1
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P.
- Analytical method:
- other: QSAR calculation of the endpoint using the well established program EPIweb 4.1
- Type:
- log Pow
- Partition coefficient:
- 5.29
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- The LogPow for the theoretical constituent is calculated to be 5.29.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 02. July - 16. July 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPIWEB 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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: log Pow
- Unambiguous algorithm: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Defined domain of applicability: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Appropriate measures of goodness-of-fit and robustness and predictivity: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
- Mechanistic interpretation: as described in software and ECHA Guidance on information and chemical safetry assessment and Practical Guide - how to use and report (Q)SARs
5. APPLICABILITY DOMAIN
due to the high number of fragements (>= 18 -CH2-, >= 10 -O-CH2-HOCH2-CH2-O-), the constituents of the substance do not fit the established domain of the model.
However the these structural elements are contained due to a certain number of fragments included in the domain and
the results are treated as threshold values for hazard assessment and characterisation
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
the prediction yields the requested Endpoint LogPOW,
results are treated as threshold values for hazard assessment and characterisation - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculation of the endpoint using the well established program EPIweb 4.1
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P.
- Analytical method:
- other: QSAR calculation of the endpoint using the well established program EPIweb 4.1
- Type:
- log Pow
- Partition coefficient:
- 24.15
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- The LogPow for the theoretical constituent is calculated to be 24.15.
Referenceopen allclose all
Log Kow(version 1.68 estimate): 7.51
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
CC(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C74 H146 O23
MOL WT : 1403.98
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 60 | -CH2- [aliphatic carbon] | 0.4911 | 29.4660
Frag | 10 | -CH [aliphatic carbon] | 0.3614 | 3.6140
Frag | 10 | -OH [hydroxy, aliphatic attach] |-1.4086 |-14.0860
Frag | 9 | -O- [oxygen, aliphatic attach] |-1.2566 |-11.3094
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 7.5136
Log Kow(version 1.68 estimate): -2.91
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
CC(O)COCC(O)COCC(O)COCC(O)CO
CHEM :
MOL FOR: C52 H104 O22
MOL WT : 1081.40
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 40 | -CH2- [aliphatic carbon] | 0.4911 | 19.6440
Frag | 10 | -CH [aliphatic carbon] | 0.3614 | 3.6140
Frag | 11 | -OH [hydroxy, aliphatic attach] |-1.4086 |-15.4946
Frag | 9 | -O- [oxygen, aliphatic attach] |-1.2566 |-11.3094
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 1 | HO-CH2-CH(-OH)-C-O- [linear-type] correc.| 0.4000 | 0.4000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -2.9138
Log Kow(version 1.68 estimate): 5.29
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
CC(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC(=O)(O)
CHEM :
MOL FOR: C72 H140 O25
MOL WT : 1405.90
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 58 | -CH2- [aliphatic carbon] | 0.4911 | 28.4838
Frag | 10 | -CH [aliphatic carbon] | 0.3614 | 3.6140
Frag | 10 | -OH [hydroxy, aliphatic attach] |-1.4086 |-14.0860
Frag | 9 | -O- [oxygen, aliphatic attach] |-1.2566 |-11.3094
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.2946
Log Kow(version 1.68 estimate): 24.15
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC
(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO
CC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(COC(=O)CCCCCCCCCC
CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C168 H326 O48
MOL WT : 3114.44
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag |138 | -CH2- [aliphatic carbon] | 0.4911 | 67.7718
Frag | 20 | -CH [aliphatic carbon] | 0.3614 | 7.2280
Frag | 18 | -OH [hydroxy, aliphatic attach] |-1.4086 |-25.3548
Frag | 18 | -O- [oxygen, aliphatic attach] |-1.2566 |-22.6188
Frag | 6 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -5.7030
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 24.1478
Description of key information
T
he substance Nomcort HK-P is a UVCB substance obtained by the reaction of Dodecanoic acid, Eicosandioic acid and DecaGlycerol. Due to findings in Water solubility testing and structural details and nature o fht esubstance, following is considered for meeting the endpoint:
- only a fraction of the UVCB-Substance is watersoluble, indicating constituents having different water solubilities.
- it is likely that the water soluble portion ofthe substance is made of lower molecular weight constituents (i.e. MW > 1000 g/mol).
- the starting materials have different water solubility properties:
Dodecanoic acid and Eicosandioic acid are expected to be insoluble, while DecaGlycerol is expected to be water soluble.
Therefore the Log Pow is calculated for different theoretical constituents:
Decaglyceryl Docosanoate (content of C: 57,76%) LogPow -2.91
Decaglyceryl Bis Docosanoate (content of C: 63,31% ) LogPow 7.51
Decaglyceryl Docosanoate Eicosandioate (content of C: 61,51%) LogPow 5.29
Bis Decaglyceryl Tetrakis Docosanoate Eicosandioate (content of C: 64,79%) LogPow 24.15
An overall LogPow of the substance is scientifically not justified.
It can be stated that constituents bearing the Decaglycerol with 1 fatty acid will have a very low log Pow (< -2.9)
and constituents having at least two fatty acids will have a very high log Pow (> 5.2).
For chemical safetry assessment, a threshold LogPow of the assumed water soluble fraction is used.
The value is taken from the theoretical constituent
Decaglyceryl Docosanoate
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.91
- at the temperature of:
- 20 °C
Additional information
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.
