Registration Dossier
Registration Dossier
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EC number: 238-953-1 | CAS number: 14882-18-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The quoted value is an estimate based on an international recognised modelling programme. The QSAR was undertaken by an ISO9001:2008 accredited facility, using the latest methods in accordance with the general fundamental principles of recognised guidelines and deemed scientifically acceptable based on the results
- Justification for type of information:
- QSAR prediction: An experimental study was considered to be technically not feasible due to low solubility of the substance in both water and organic solvents.It was therefore considered acceptable to use an approach based upon Quantitative Structural-Activity Relationship (QSAR).
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- other: QSAR
- Type:
- log Pow
- Partition coefficient:
- 0.11
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available
- Details on results:
- See QPRF attached under background material below.
- Conclusions:
- The partition coefficient (log Pow) of the substance is considered to be 0.11 at 25 degrees C based on a QSAR driven by the EPI Suite v4.10
- Executive summary:
An experimental study was considered to be technically not feasible due to low solubility of the substance in both water and organic solvents.It was therefore considered acceptable to use an approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.10 published by the United States Environmental Protection Agency, which has estimated the partition coefficient (log Pow) to be -0.11 at 25oC
Reference
Description of key information
The partition coefficient (log Pow) is estimated to be 0.11 at 25 degrees C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.11
- at the temperature of:
- 25 °C
Additional information
An experimental study was considered to be technically not feasible due to low solubility of the substance in both water and organic solvents. It was therefore considered acceptable to use an approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.10 published by the United States Environmental Protection Agency, which has estimated the partition coefficient (log Pow) to be 0.11 at 25 degrees C.
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.
