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EC number: 283-911-8 | CAS number: 84775-83-7 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Salvia sclarea, Labiatae.
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:
- 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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Specific details on test material used for the study:
- Input: SMILE notation:C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C
- Water solubility:
- ca. 0.013 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 6.99 (est) - Conclusions:
- Interpretation of results: Insoluble (< 0.1 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 very low solubility of the substance.
The calculated water solubility is 0,01283 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- 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).
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: 6.99
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
SMILES : C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C
MOL FOR: C15H24
MOL WT : 204.36
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.99
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 6.99
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) : -7.202
Water Solubility at 25 deg C (mg/L): 0.01283
Description of key information
Major components of the substance (more than 78% of the composition) ranging between 0.01283 and 1590 mg/L at ambient temperature (literature and QSAR).
Key value for chemical safety assessment
Additional information
No study was conducted on the oil itself.
The test item is a natural complex substance (NCS). It is a UVCB with constituents of different solubility. Therefore the global solubility of the oil 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, three of them represent more than 78% of that mixture. Therefore a Weight of Evidence approach was considered and the water solubility of the major constituents of the substance was gathered (literature data or QSAR estimations).
Literature provided data for one major constituent of the substance:
- linalool WS ca 1590 mg/L at 25°C.
For two other major constituents of the substance, the dataset was completed with a valid QSAR estimation (supported by secondary literature, when available):
- linalyl acetate WS ca 20.12 mg/L at 25°C supported by OECD SIDs (30mg/L at 20°C) and HSDB (8.2mg/L at 25°C),
- germacrene D, WS ca 0.01283 mg/L at 25°C.
As no CSA is required for the tonnage band of concern, no key value was retained (nor calculated weighted WS nor worst-case).
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