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EC number: 947-269-9 | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Specific details on test material used for the study:
- no data
- Water solubility:
- 3 500 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Remarks:
- Experimental data
- Details on results:
- pH not specified
- Conclusions:
- Interpretation of results : soluble (1000-10000 mg/L)
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 3500 mg/L at 25°C is reported for benzoic acid (no data on purity, nor method, nor pH).
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Specific details on test material used for the study:
- no data
- Water solubility:
- 42.9 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Remarks:
- Experimental data
- Details on results:
- pH not specified
- Conclusions:
- Interpretation of results : slightly soluble (0.1 - 100 mg/L)
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 42,900 mg/L at 25°C is reported for benzyl alcohol (no data on purity, nor method, nor pH).
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2017-12-07
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- 15.39 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
Input: log Kow = 3.97 (exp)
This result is supported by 3 secondary sources :
-Result from EPISUITE: 20,002 mg/L (EPISuite, WaterNT v1.01 est)
-Results from Echa website: 15.3 mg/L at 20°C and pH = 4,5 flask method, 1992, (echa website) INSOL IN WATER OR GLYCEROL; MISCIBLE WITH ALCOHOL, CHLOROFORM, ETHER, OILS
-Result from Echemportal: 15,39 mg/L (echemportal, http://www.epa.govt.nz/search-databases/Pages/ccid-details.aspx?SubstanceID=5366) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.
The calculated water solubility is 15.39 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- 9.269 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
Input: log Kow = 4,06 (estimated)
This result is supported by two secondary spources :
Source 1: 3,1427 mg/L (EPISuite WaterNT v1.01 est)
Source 2: Practically insol in water, propylene glycol and glycerin. Sol in alcohol, ether, oils. [Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 190] **PEER REVIEWED** (hsdb 359)
Source 3: 3,6 mg/L at 20°C pH=7 (OCDE105, 2015, column elution (echawebsite). - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.
The calculated water solubility is 9,269 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- 1.532 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
Input: log Kow = 5.68 (estimated) - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.
The calculated water solubility is 1.532 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- not specified
- Remarks:
- EPIsuite QSAR internal experimental database
- Adequacy of study:
- weight of evidence
- Study period:
- 1992
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: EPIsuite QSAR internal experimental database
- Justification for type of information:
- Data comes from EPIsuite QSAR internal experimental database. There are secondary sources that do not support this result. Therefore it is considered as not reliable due to lack of details and discrepances between available data.
- Principles of method if other than guideline:
- No data.
- Water solubility:
- 546 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported.
- Remarks:
- Experimental data
- Details on results:
- pH not reported.
Other results for this constituent were found in two secondary sources:
2911 mg/L (EPISuite, WSKOW v1.42 est)
863,21 mg/L (EPISuite, WaterNT v1.01 est)
For this reason data was considered not reliable. - Conclusions:
- No interpretation of the results was stated.
- Executive summary:
The EPISuite QSAR internal experimental database provides, as secondary source, some physico-chemical properties.
The water solubility of the test substance was 546 mg/L at 25°C in the study "Yalkowsky, Sh & Dannefelser, RM, 1992". There are secondary sources that not support this result. Therefore it is considered as not reliable due to lack of details and discrepances between available data.
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Specific details on test material used for the study:
- no data
- Water solubility:
- 11 020 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Remarks:
- Experimental data
- Details on results:
- pH not specified
- Conclusions:
- Interpretation of results : very soluble (>10000 mg/L)
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 11020 mg/L at 25°C is reported for vanillin (no data on purity, nor method, nor pH).
Referenceopen allclose all
No additional information
No additional information
SMILES : c1(C(=O)(OCc2ccccc2))ccccc1
MOL FOR: C14 H12 O2
MOL WT : 212.25
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 3.54
Log Kow (experimental): 3.97
Cas No: 000120-51-4
Refer : HANSCH,C ET AL. (1995)
Log Kow used by Water solubility estimates: 3.97
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): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -4.140
Water Solubility at 25 deg C (mg/L): 15.39
SMILES : O=C(OCc(cccc1)c1)C=Cc(cccc2)c2
MOL FOR: C16 H14 O2
MOL WT : 238.29
---------------------------------- 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) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -4.410
Water Solubility at 25 deg C (mg/L): 9.269
SMILES : OC(C=C)(CCC=C(CCC=C(C)C)C)C
CHEM : 1,6,10 -Dodecatrien-3 -ol,3,7,11 -trimethyl-
MOL FOR: C15 H26 O1
MOL WT : 222.37
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.68
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.68
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): Value
-------------------- -----
alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -5.162
Water Solubility at 25 deg C (mg/L): 1.532
No additional information
Description of key information
Water solubility of known components of the substance ranging between 1.532 and 11020 mg/L at ambient temperature (literature and QSAR).
Key value for chemical safety assessment
Additional information
No study was conducted on the substance itself.
The test item is a natural complex substance (NCS). It is an UVCB with constituents of different solubility. Therefore the global solubility of the substance will depend on the loading rate (with varying ratio of constituents in the dissolved phase).
Even if the substance is a mixture of several constituents, seven of them represent the identity of the substance in the substance identity profie (SIP) and in the boundary composition (see point 1.2).
Therefore a Weight of Evidence approach was considered and the water solubility of the known constituents of the substance was gathered (literature data or QSAR estimations).
Literature provided data and QSAR estimations for 7 major constituents of the substance:
- trans-cinnamic acid WS ca 546 mg/L (not reliable),
- benzoic acid WS ca 3500 mg/L,
- vanillin WS ca 11020 mg/L,
- benzyl benzoate WS ca 15,39 mg/L (EPISuite- WSKowWin v1.42),
- benzyl cinnamate WS ca 9,269 mg/L (EPISuite- WSKowWin v1.42),
- benzyl alcohol WS ca 42.9 mg/L,
- nerolidol WS ca 1.532 mg/L (EPISuite- WSKowWin v1.42)
As no CSA is required for the tonnage band of concern, no key value was retained (nor calculated weighted WS nor worst-case).
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.
