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EC number: 946-009-1 | CAS number: 91722-69-9
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2016-12-28
- 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:
- ca. 20.12 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 = 3.93 (exp)
This result is supported by two secondary spources :
- A water solubility(est) of 30 mg/L at 20°C is reported for linalyl acetate in the OECD SIDS Initial Assessment Report, OECD 2002, SIAM 14, Paris, France; 26-28 March 2002;
- A water solubility(est) of 8.2 mg/L at 25°C is reported for linalyl acetate in the HSDB peer reviewed database recommended in ECHA Guidance [US EPA; Estimation Program Interface (EPI) Suite. Ver. 3.20. February, 2007. Available from, as of Jun 24, 2008:http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm] - 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 20.12 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 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.:
- 21 °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 21°C is reported for cineole (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 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:
- 738 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 738 mg/L at 25°C is reported for borneol (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 2017-07-15
- 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
- Specific details on test material used for the study:
- Input: SMILE notation: CC1=CCC(CC1)C(C)(CCC=C(C)C)O
- Water solubility:
- ca. 1.688 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
- 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 1.688 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2017-07-15
- 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:
- ca. 1 877 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
- Conclusions:
- Interpretation of results: soluble (1000 - 10 000 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 1877 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2017-07-15
- 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
- Specific details on test material used for the study:
- Input: SMILE notation: CC1=CCC(CC1)(C(C)C)O
- Water solubility:
- ca. 386.6 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
- Conclusions:
- Interpretation of results: moderately soluble (100 - 1000 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 386.6 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2017-07-15
- 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
- Specific details on test material used for the study:
- Input: SMILE notation:CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C
- Water solubility:
- ca. 9.13 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
- 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 9.13 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 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:
- 1 600 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 1600 mg/L at 25°C is reported for camphor (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 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:
- 1 590 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Remarks:
- experimental data
- 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 1590 mg/L at 25°C is reported for linalool (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 2017-07-15
- 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
- Specific details on test material used for the study:
- Input: SMILE notation:CC1=CCCC(=C)C2CC(C2CC1)(C)C
- Water solubility:
- ca. 20.12 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no Melting point used.
- Conclusions:
- Interpretation of results: insoluble (< 0.1mg/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 0.05011 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 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:
- 1 900 mg/L
- Temp.:
- 20 °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 1900 mg/L at 20°C is reported for coumarin (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.
(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) TOC determination was conducted in previous ecotox studies on similar test items. However, some technical problems have been encountered using TOC analyzer (pollution of the measuring chamber apparently due to the test samples composition / insoluble fraction of complex natural substances, in spite of prefiltration). Therefore a COD analysis was conducted in ecotox studies on the test item instead of a TOC determination (althought TOC analysis is more sensitive). Unfortunately, the COD analysis does not allow to estimate the concentration of the substance solubilised in water and then the water solubility of the substance.
(3) Determining the water solubility of some « target » peaks detectable by chromatography may be considered. However the water solubility obtained of these « target » peaks would lead to partial results without proof that the toxicity is linked to the target « peaks ». 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: Endpoint specific guidance-Version 5.0 – December 2016, p 61, 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
SMILES : CC(=CCCC(C)(C=C)OC(=O)C)C
MOL FOR: C12H20O2
MOL WT : 196.29
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.39
Log Kow (experimental): 3.93
Log Kow used by Water solubility estimates: 3.93
CAS No:000115 -95 -7
Name: LANALYL ACETATE
Refer : Griffin,s et al. (1999)
Log Kow used by water solubility estimates: 3.93
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) : -3.989
Water Solubility at 25 deg C (mg/L): 20.12
No additional information
No additional information
SMILES : CC1=CCC(CC1)C(C)(CCC=C(C)C)O
MOL FOR: C15H26O1
MOL WT : 222.37
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.63
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.63
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) : -5.120
Water Solubility at 25 deg C (mg/L): 1.688
Experimental Water Solubility Database Match:
Name: 2H-1 -benzopyran-2 -one, 7 -methoxy-
CAS Num : 000531 -59 -9
Exp WSol: 133 mg/L
Exp Ref: Beilstein
SMILES : O=C2Oc1cc(OC)ccc1C=C2
MOL FOR: C10H8O3
MOL WT : 176.17
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 1.59
Log Kow (experimental): 1.74
Name: Coumarin-7 -methoxy
Refer : Biobyte (1995)
Log Kow used by water solubility estimates: 1.74
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) : -1.973
Water Solubility at 25 deg C (mg/L): 1877
SMILES : CC1=CCC(CC1)(C(C)C)O
MOL FOR: C10H18O1
MOL WT : 154.25
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 3.33
Log Kow (experimental): 3.26
CAS:000562 -74 -3
Name: 3 -cyclohexen-1 -ol, 4 -methyl-1 -(1 -(1 -methylethyl)-
Refer:Griffin,S et al. (1999)
Log Kow used by Water solubility estimates: 3.26
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) : -2.601
Water Solubility at 25 deg C (mg/L): 386.6
SMILES : CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C
MOL FOR: C15H26O1
MOL WT : 222.37
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.77
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 4.77
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, alilphatic 0.510
Log Water Solubility (in moles/L) : -4.387
Water Solubility at 25 deg C (mg/L): 9.13
No additional information
SMILES : CC1=CCCC(=C)C2CC(C2CC1)(C)C
MOL FOR: C15H24
MOL WT : 204.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.3
Log Kow (experimental): nor available from database
Log Kow used by Water solubility estimates: 6.30
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
hydrocarbon -0.537
Log Water Solubility (in moles/L) : -6.610
Water Solubility at 25 deg C (mg/L): 0.05011
No additional information
Description of key information
No Water solubility representative of the test item can be determined (neither with an experimental approach nor with a constituents approach)
Key value for chemical safety assessment
Additional information
The application of the standards Water solubility determination methods is limited due to technical issues and limited knowledge of composition of the test item. Finally, the information obtained from testing is considered as not relevant or of practical use for subsequent assessments and therefore conducting the test was waived
However, literature values or calculated estimations were provided on known constituents of the substance.The water solubility of these known constituents are between 0.05011 mg/L and 3 500 mg/L (from insoluble to soluble substance).
This range represent a limited part of the composition of the substance (<65%) and is not representative of the substance. Therefore this range has to be consider with caution.
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.
