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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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EC number: 221-412-9 | CAS number: 3087-39-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
QSAR Toolbox 4.1
2. MODEL (incl. version number)
log Kow (EPISUITE)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Ti+4].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-]
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Prediction approach: External SAR/QSAR
The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- GLP compliance:
- no
- Type of method:
- other: External SAR/QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 2.85
- Remarks on result:
- not measured/tested
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance decomposes
Referenceopen allclose all
Description of key information
This endpoint study can be waived as the study does not need to be conducted because the substance decomposes. An estimated value with the QSAR Toolbox is provided instead.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.84
- 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.
