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EC number: 947-390-7 | CAS number: -
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:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
KOWWIN v1.68 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
cinnamyl cinnamate: O=C(OCC=Cc(cccc1)c1)C=Cc(cccc2)c2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for esters with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to assess bioaccumulation potential, based on CLP classification criteria for aquatic chronic toxicity (log Kow <4 or >4). - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.45
- Remarks on result:
- other: Temp and pH not specified, assumed ambient T and non-ionised form
- Conclusions:
- The constituent has potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
The partition coefficient of the constituent was modelled with the KowWin estimation tool, which is part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
An existing value of logKow = 4.45 is listed in the experimental database.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
KOWWIN v1.68 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
PHENYL PROPYL CINNAMATE: O=C(OCCCc(cccc1)c1)C=Cc(cccc2)c2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for esters with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to assess bioaccumulation potential, based on CLP classification criteria for aquatic chronic toxicity (log Kow <4 or >4). - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5.05
- Remarks on result:
- other: Temp and pH not specified, assumed ambient T and non-ionised form
- Conclusions:
- The constituent has potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
The partition coefficient of the constituent was modelled with the KowWin estimation tool, which is part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The calculated logKow is 5.05.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
KOWWIN v1.68 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cinnamic acid: O=C(O)C=Cc(cccc1)c1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for acids with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to assess bioaccumulation potential, based on CLP classification criteria for aquatic chronic toxicity (log Kow <4 or >4). - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 2.13
- Remarks on result:
- other: Temp and pH not specified, assumed ambient T and non-ionised form
- Conclusions:
- The constituent has low potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
- Executive summary:
The partition coefficient of the constituent was modelled with the KowWin estimation tool, which is part of the US EPA Episuite modelling tool box.
The acid was characterised with its SMILES code.
An existing value of logKow = 2.13 is listed in the experimental database.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
KOWWIN v1.68 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
cinnamic alcohol: OCC=Cc(cccc1)c1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for alcohols with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to assess bioaccumulation potential, based on CLP classification criteria for aquatic chronic toxicity (log Kow <4 or >4). - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.95
- Remarks on result:
- other: Temp and pH not specified, assumed ambient T and non-ionised form
- Conclusions:
- The constituent has low potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
- Executive summary:
The partition coefficient of the constituent was modelled with the KowWin estimation tool, which is part of the US EPA Episuite modelling tool box.
The alcohol was characterised with its SMILES code.
An existing value of logKow = 1.95 is listed in the experimental database.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite (US EPA)
2. MODEL (incl. version number)
KOWWIN v1.68 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
benzyl cinnamate: O=C(OCc(cccc1)c1)C=Cc(cccc2)c2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source
5. APPLICABILITY DOMAIN
The model is considered suitable for esters with MW < 1000 g/mol.
6. ADEQUACY OF THE RESULT
The estimation is provided to assess bioaccumulation potential, based on CLP classification criteria for aquatic chronic toxicity (log Kow <4 or >4). - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.06
- Remarks on result:
- other: Temp and pH not specified, assumed ambient T and non-ionised form
- Conclusions:
- The constituent has potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
The partition coefficient of the constituent was modelled with the KowWin estimation tool, which is part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The calculated logKow is 4.06.
Referenceopen allclose all
Experimental Log P: 4.45
Exp Ref : HANSCH,C ET AL. (1995)
Calculated from fragments: Log Kow = 4.8320
(no experimental data)
Calculated from fragments: Log Kow = 5.0470
Experimental Log P: 2.13
Exp Ref : HANSCH,C ET AL. (1995)
Calculated from fragments: Log Kow = 2.0707
Experimental Log P: 1.95
Exp Ref : HANSCH,C ET AL. (1995)
Calculated from fragments: Log Kow = 1.8427
(no experimental data)
Calculated from fragments: Log Kow = 4.0648
Description of key information
The registered UVCB substance is considered to have potential for bioaccumulation, based on the worst-case of major constituents, having logKow in the range 1.95 to 5.05 (QSAR calculated values).
Key value for chemical safety assessment
Additional information
No experimental study was conducted on the test substance. Instead, a constituent-based, Weigh-of-Evidence approach, was performed.
Five major constituents were targeted, > 1% each and representing 60% of a typical composition. No published data was available, so predictions were calculated with EpiSuite model, and found in the range between 1.95 and 5.05. As anticipated from structures, esters were above the CLP relevant threshold of 4, while polar constituents (acids, alcohols) fell below.
No single key value was derived for the UVCB substance, result expressed as a range was prefered, having more scientific sense.
As a qualitative assessement, based on CLP classification criteria for aquatic chronic toxicity, the substance as a whole is regarded as having bioaccumulation potential (log Kow >4).
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.
