Registration Dossier
Registration Dossier
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EC number: 947-390-7 | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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)
WSKOWWIN v1.42 (September 2010)
WATERNT v1.01 (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
melting point = 42°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7 (11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
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/L.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low water solubility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Water solubility:
- ca. 3.1 - ca. 26 mg/L
- Temp.:
- 25 °C
- pH:
- ca. 0 - ca. 14
- Conclusions:
- The constituent has low water solubility.
- Executive summary:
The water solubility of the constituent was modelled with the both the WSKowWin and WaterNT Estimation tools, which are part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The predicted water solubilities at 25 °C were low, respectively between 26 and 3.1 mg/L.
- Endpoint:
- water solubility
- 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)
WSKOWWIN v1.42 (September 2010)
WATERNT v1.01 (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/L.
6. ADEQUACY OF THE RESULT
The estimation is provided to demonstrate that low water solubility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Water solubility:
- ca. 0.3 - ca. 0.94 mg/L
- Temp.:
- 25 °C
- pH:
- ca. 0 - ca. 14
- Conclusions:
- The constituent has very low water solubility (< 1 mg/L).
- Executive summary:
The water solubility of the constituent was modelled with the both the WSKowWin and WaterNT Estimation tools, which are part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The predicted water solubilities at 25 °C were very low, respectively between 0.94 and 0.30 mg/L.
- Endpoint:
- water solubility
- 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)
WSKOWWIN v1.42 (September 2010)
WATERNT v1.01 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cinnamic acid: O=C(O)C=Cc(cccc1)c1
melting point = 132°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
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/L.
6. ADEQUACY OF THE RESULT
The prediction is provided as an estimation of water solubility, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Water solubility:
- ca. 570 mg/L
- Temp.:
- 25 °C
- pH:
- ca. 0 - ca. 14
- Executive summary:
The water solubility of the constituent was modelled with the both the WSKowWin and WaterNT Estimation tools, which are part of the US EPA Episuite modelling tool box.
The acid was characterised with its SMILES code.
An existing value of Wsol = 570 mg/L at 25°C is listed in the experimental database.
- Endpoint:
- water solubility
- 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)
WSKOWWIN v1.42 (September 2010)
WATERNT v1.01 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
cinnamic alcohol: OCC=Cc(cccc1)c1
melting point = 30°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
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/L.
6. ADEQUACY OF THE RESULT
The prediction is provided as an estimation of water solubility, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Water solubility:
- ca. 7 482 - ca. 8 042 mg/L
- Temp.:
- 25 °C
- pH:
- ca. 0 - ca. 14
- Executive summary:
The water solubility of the constituent was modelled with the both the WSKowWin and WaterNT Estimation tools, which are part of the US EPA Episuite modelling tool box.
The alcohol was characterised with its SMILES code.
The predicted water solubilities at 25 °C were respectively between 8042 and 7482 mg/L.
- Endpoint:
- water solubility
- 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)
WSKOWWIN v1.42 (September 2010)
WATERNT v1.01 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
benzyl cinnamate: O=C(OCc(cccc1)c1)C=Cc(cccc2)c2
melting point = 25°C (from Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) structurally related to aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15Rev1 (2008); EFSA Journal 2009; 7(11):1032; http://onlinelibrary.wiley.com/doi/10.2903/j.efsa.2009.1032/epdf)
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 demonstrate that low water solubility is anticipated, based on magnitude of order. - Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Water solubility:
- ca. 0.65 - ca. 7.2 mg/L
- Temp.:
- 25 °C
- pH:
- ca. 0 - ca. 14
- Conclusions:
- The constituent has low water solubility.
- Executive summary:
The water solubility of the constituent was modelled with the both the WSKowWin and WaterNT Estimation tools, which are part of the US EPA Episuite modelling tool box.
The ester was characterised with its SMILES code.
The predicted water solubilities at 25 °C were low, respectively between 7.19 and 0.65 mg/L.
Referenceopen allclose all
WSKOW v1.42 Results
Log Kow (estimated) : 4.06
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 4.06
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 25.00 deg C (Use Tm = 25 for all liquids)
Correction(s): No Applicable Correction Factors
Log Water Solubility (in moles/L) : -3.957
Water Solubility at 25 deg C (mg/L): 26.28
Water Sol (v1.01 est)
Log Water Sol (moles/L) at 25 dec C = -4.8798
Water Solubility (mg/L) at 25 dec C = 3.1427
WSKOW v1.42 Results
Log Kow (estimated) : 5.05
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.05
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): No Applicable Correction Factors
Log Water Solubility (in moles/L) : -5.453
Water Solubility at 25 deg C (mg/L): 0.9383
Water Sol (v1.01 est)
Log Water Sol (moles/L) at 25 dec C = -5.9538
Water Solubility (mg/L) at 25 dec C = 0.29621
WSKOW v1.42 Results
Experimental WSol : 570 mg/L (25 deg C)
Exp Ref : YALKOWSKY,SH & DANNENFELSER,RM (1992)
Log Kow (estimated) : 2.07
Log Kow (experimental): 2.13
Log Kow used by Water solubility estimates: 2.13
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 132.00 deg C (Use Tm = 25 for all liquids)
Correction(s): Acid, aliphatic = 0.650
Log Water Solubility (in moles/L) : -2.151
Water Solubility at 25 deg C (mg/L): 1045
Water Sol (v1.01 est)
Experimental WSol : 570 mg/L (25 deg C)
Exp Ref : YALKOWSKY,SH & DANNENFELSER,RM (1992)
Log Water Sol (moles/L) at 25 dec C = -2.2346
Water Solubility (mg/L) at 25 dec C = 863.21
WSKOW v1.42 Results
Log Kow (estimated) : 1.84
Log Kow (experimental): 1.95
Log Kow used by Water solubility estimates: 1.95
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 30.00 deg C (Use Tm = 25 for all liquids)
Correction(s): Alcohol, aliphatic = 0.424
Log Water Solubility (in moles/L) : -1.222
Water Solubility at 25 deg C (mg/L): 8042
Water Sol (v1.01 est)
Log Water Sol (moles/L) at 25 dec C = -1.2537
Water Solubility (mg/L) at 25 dec C = 7481.5
WSKOW v1.42 Results
Log Kow (estimated) : 4.83
Log Kow (experimental): 4.45
Log Kow used by Water solubility estimates: 4.45
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 42.00 deg C (Use Tm = 25 for all liquids)
Correction(s): No Applicable Correction Factors
Log Water Solubility (in moles/L) : -4.565
Water Solubility at 25 deg C (mg/L): 7.19
Water Sol (v1.01 est)
Log Water Sol (moles/L) at 25 dec C = -5.6090
Water Solubility (mg/L) at 25 dec C = 0.65033
Description of key information
The registered UVCB substance is considered to have low water solubility (< 1 mg/L), based on the less soluble of major constituents, having Wsol in the range 0.30 to 8042 mg/L at 25°C (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.
The solubility of the registered UVCB substance as a whole will be limited by the less soluble constituent:
Five major constituents were targeted, > 1% each and representing 60% of a typical composition. No published data was available, so predictions were calculated with two EpiSuite models, and found in the range between 0.30 and 8042 mg/L. As anticipated from structures, esters were of low solubility (0.30 - 26 mg/L), while polar constituents (acids, alcohols) were more soluble (570 - 8042 mg/L).
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, the substance as a whole is regarded as having low water solubility, based on less soluble constituents.
Moreover, it should be highlighted that for such a substance (i.e. containing both non-polar and polar constituents), the composition of the dissolved fraction will depend on the loading rate.
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.
