Registration Dossier
Registration Dossier
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EC number: 291-826-2 | CAS number: 90480-88-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 19 May 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The quoted value is an estimate based on an internationally recognised modelling programme
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- WSKOWWIN estimates a log Kow for every SMILES notation by using the estimation engine from the KOWWIN Program (SRC, 2000). The KOWWIN training and validation datasets can be downloaded from the Internet at: http://esc.syrres.com/interkow/KowwinData.htm
KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. - GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Phenol, isopropylated
- EC Number:
- 291-826-2
- EC Name:
- Phenol, isopropylated
- Cas Number:
- 90480-88-9
- Molecular formula:
- Not appropriate to the UVCB substance
- IUPAC Name:
- 2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol
- Details on test material:
- Name: Isopropylated phenol
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 4.355
- Remarks on result:
- other: Range: 1.46 to 5.88
- Details on results:
- The substance is a UVCB therefore various structures were assessed (see Appendix I of QPRF attached below for details of the structure).
Any other information on results incl. tables
The results for each of the assessed structures together with the QPRF are attached below.
Applicant's summary and conclusion
- Conclusions:
- The Log Kow value of the substance is considered to be in the range 1.46 to 5.88 with a mean value of 4.355 based on a QSAR driven by the EPI Suite v4.10
- Executive summary:
The Log Kow value of the substance is considered to be in the range 1.46 to 5.88 with a mean value of 4.355 based on a QSAR (WSKOWWIN v1.42) driven by the EPI Suite v4.10.
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.
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