Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 946-573-9 | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come 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:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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:
- 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:
- supporting study
- 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:
- 11.61 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 = 3.65 (estimation)
This result is supported by 1 secondary sources :
-Result from EPISUITE: 66.857 mg/L (EPISuite, WaterNT v1.01 est) - 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 constituent.
The calculated water solubility is 11.61 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come 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:
- 1 000 000 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 1000000 mg/L at 25°C is reported for ethanol (no data on purity, nor method, nor pH).
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Remarks:
- EPIsuite QSAR internal experimental database
- Adequacy of study:
- supporting study
- Study period:
- 1992
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: EPIsuite QSAR internal experimental database
- Justification for type of information:
- Data come from EPIsuite QSAR internal experimental database. There are also other sources that support this result. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Principles of method if other than guideline:
- No data.
- Water solubility:
- 720 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Remarks:
- Experimental data
- Details on results:
- pH not reported.
This result is supported by 3 secondary sources :
421,5 mg/L at 25°C (EPISuite, WSKOW v1.42);
1119 mg/L (EPISuite WaterNT v1.01 est)
500mg/L at 20°C and 598 - 720mg/L at 25°C: echawebsite based on 3 handbook data - Conclusions:
- Interpretation of results: moderately soluble (100-1000 mg/L)
- Executive summary:
The EPISuite QSAR internal experimental database provides, as secondary source, some physico-chemical properties.
The water solubility of the test substance was 720 mg/L at 25°C in the report "Yalkowsky, Sh & Dannefelser, RM, 1992" (no data on purity, nor method, nor pH).
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come 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).
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come 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:
- 810 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: moderately soluble (100-1000 mg/L)
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 810 mg/L at 25°C is reported for isoeugenol (no data on purity, nor method, nor pH).
- Endpoint:
- water solubility
- Data waiving:
- other justification
- Justification for data waiving:
- other:
- Justification for type of information:
- The test item is a complex substance for which only a part of the composition has been clearly identified due to technical issues. The application of the standards Water solubility determination methods is limited due to technical issues and limited knowledge of composition of the test item.
(1) Considering the nature of the known constituents, we anticipate that the composition of the solubilised fraction should be different from the initial composition and that this composition should vary with the loading rate. However due to analytical issues, the composition of the substance (as such or in water) cannot be deeply determined and due to the large part of the unknown composition, we cannot anticipate the behavior of the constituents of the mixture in water.
(2) In addition ecotox studies showed that although a lot of effort was required to extract and solubilise the soluble fraction of the test item in test water (heating, sonication, mixing without headspace …) and to maintain the concentrations of the WAFs (closed conditions with minimum headspace), TOC analysis indicated that organic compounds were found at low value in the WAFs at 100 mg/L. Therefore, technical issues are anticipated in the case where the determination of water solubility is conducted using TOC method.
(3) Determining the water solubility of some « target » peaks detectable by chromatography may be considered. However the water solubility obtained from these « target » peaks would lead to partial results without proof that the toxicity is linked to the target « peaks ».
Therefore, considering the very complex nature of the test item, the information obtained from testing is considered as not relevant or of practical use for subsequent assessments and therefore conducting the test is waived based on Chapter R.7a, v6.0, July 2017,R.7.17.4, which reports : “for complex substances the information obtained from such testing is not relevant or of practical use, and therefore conducting the test may be waived where the data is irrelevant for subsequent assessments ».
Referenceopen allclose all
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 : Oc2ccc(cc2OC)C=CCOC(=O)c1ccccc1
MOL FOR: C17 H16 O4
MOL WT : 284.31
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 3.65
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 3.65
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) : -4.389
Water Solubility at 25 deg C (mg/L): 11.61
No additional information
No additional information
No additional information
Description of key information
No range of water solubility representative of the whole substance can be determined (neither with an experimental approach nor with an literature data/estimation approach)
Key value for chemical safety assessment
Additional information
No study was conducted on the substance itself.
The test item is a complex substance for which only a part of the composition has been clearly identified due to technical issues. The application of the standards water solubility determination methods is limited due to technical issues and limited knowledge of composition of the test item.
Indeed, considering the nature of the known constituents, we anticipate that the composition of the solubilised fraction should be different from the initial composition and that this composition should vary with the loading rate. However due to analytical issues, the composition of the substance (as such or in water) cannot be deeply determined and due to the large part of the unknown composition, we cannot anticipate the behavior of the constituents of the mixture in water.
In addition ecotox studies showed that although a lot of effort was required to extract and solubilise the soluble fraction of the test item in test water (heating, sonication, mixing without headspace …) and to maintain the concentrations of the WAFs (closed conditions with minimum headspace), TOC analysis indicated that organic compounds were found at low value in the WAFs at 100 mg/L. Therefore, technical issues are anticipated in the case where the determination of water solubility is conducted using TOC method.
Finally, determining the water solubility of some « target » peaks detectable by chromatography may be considered. However the water solubility obtained from these « target » peaks would lead to partial results without proof that the toxicity is linked to the target « peaks ».
Therefore, considering the very complex nature of the test item, the information obtained from testing is considered as not relevant or of practical use for subsequent assessments and therefore conducting the test is waived based on Chapter R.7a, v6.0, July 2017,R.7.17.4, which reports : “for complex substances the information obtained from such testing is not relevant or of practical use, and therefore conducting the test may be waived where the data is irrelevant for subsequent assessments ».
Anyway, we considered the literature data and QSAR estimations on known constituents of the substance when possible.
Seven known constituents of the substance are ranging between 11.61 and 1000000 mg/L at ambient temperature (peer reviewed literature data and QSAR) :
- coniferyl benzoate WS ca 11.61 mg/L,
- 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),
- ethanol WS ca 1000000 mg/L,
- ethyl benzoate WS ca 720 mg/L,
- isoeugenol WS ca 810 mg.
However, only a range of water solubility on a limited part of the composition of the substance, not representative of the whole substance, can be provided using peer reviewed literature data and QSAR estimations.
Therefore it is considered that no range, representative of the whole substance, can be determined for this substance (neither with an experimental approach nor with an literature data / estimation approach).
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.
