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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 289-995-2 | CAS number: 90063-37-9 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Lavandula angustifolia, 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
- Specific details on test material used for the study:
- Input: SMILE notation: CC(=CCC=C(C)C=C)C
- Water solubility:
- ca. 2.012 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Details on results:
- pH not reported, no melting point used.
Input: LogKow = 4.80 (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 low solubility of substance.
The calculated water solubility is 2.012 mg/L at 25°C.
Reference
SMILES : CC(=CCC=C(C)C=C)C
MOL FOR: C10H16
MOL WT : 136.24
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.80
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 4.80
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) : -4.831
Water Solubility at 25 deg C (mg/L): 2.012
Description of key information
The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42
Key value for chemical safety assessment
- Water solubility:
- 2.012 mg/L
- at the temperature of:
- 25 °C
Additional information
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.
