Registration Dossier
Registration Dossier
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EC number: 807-817-9 | CAS number: 52690-72-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 02/11/1995
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Remarks:
- SRC model is generally considered reliable, however the data source relates to another endpoint, having logKow as input, and no information is provided on validity criteria. Moreover, the SMILES code used corresponds to the minor constituent.
- Justification for type of information:
- 1. SOFTWARE
WS-KOW: Syracuse Research Corporation, SRC Environmental Science Center Estimation Software.
2. MODEL (incl. version number)
Not specified.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See confidential information in TMI.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Not specified. SRC model is generally considered reliable.
5. APPLICABILITY DOMAIN
Not specified.
6. ADEQUACY OF THE RESULT
Not specified. - Principles of method if other than guideline:
- Syracuse Research Corporation, SRC Environmental Science Center Estimation Software.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.58
- Temp.:
- 25 °C
- pH:
- >= 0 - <= 14
- Remarks on result:
- other:
- Remarks:
- No pH-dependence anticipated, based on structure (no ionisable function). Temperature not specified, but assumed ambient.
- Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
Partition coefficient of one constituent (isomer) of the substance is cited as input for QSAR estimation of Water Solubility.
The log Kow calculated by the SRC model is 5.58.
Reference
Description of key information
The substance has potential for bioaccumulation; the endpoint is relevant for classification according to CLP.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.58
Additional information
The calculated log Kow value from the SRC QSAR model is cited as input for Water Solubility estimation. As a raw data and single constituent (minor isomer) considered, validity cannot be assigned.
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.
