Registration Dossier
Registration Dossier
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EC number: 222-774-0 | CAS number: 3608-67-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- A scientific and endpoint specific (Q)SAR model (with relevance and reliability etc.) is the EPI WSKOW v1.42 model (EPISUITE 1.0), summarized in and published by Danish (Q)SAR-Database and OECD QSAR Tool v.4.1; accepted by ECHA. Data of this model should be therefore been accepted for this endpoint.
Data source
Reference
- Reference Type:
- publication
- Title:
- Danish (Q)SAR Database, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, http://qsar.food.dtu.dk
- Author:
- Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark
- Year:
- 2 018
- Bibliographic source:
- Danish (Q)SAR Database, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, http://qsar.food.dtu.dk
- Report date:
- 2018
Materials and methods
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI WSKOW v1.42
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-methyl-4-piperidyl diphenylglycolate
- EC Number:
- 222-774-0
- EC Name:
- 1-methyl-4-piperidyl diphenylglycolate
- Cas Number:
- 3608-67-1
- Molecular formula:
- C20H23NO3
- IUPAC Name:
- 1-methylpiperidin-4-yl 2-hydroxy-2,2-diphenylacetate
Constituent 1
- Specific details on test material used for the study:
- SMILES (used for QSAR prediction): C(=O)(C(O)(c1ccccc1)c1ccccc1)OC1CCN(C)CC1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.71
- Remarks on result:
- other: predicted
- Remarks:
- Software tool(s) used including version: EPI WSKOW v1.42
Applicant's summary and conclusion
- Conclusions:
- The determination of the of the endpoint „Partition coefficient n-octanol/water“ of 1-methyl-4-piperidyl diphenylglycolate is not necessary by a practical test, because the predicted value of 2.71 is save for further calculations.
- Executive summary:
Normally a test for the determination of the endpoint „Partition coefficient n-octanol/water“(e.g. acc. to regulation no. 440/2008/EC method A.8) would be required.
An adaption of the standard testing regime is possible (e. g. by “data waiving”), if the test does not appear scientifically necessary and other information are available.
One possibility in this case is to provide data by a valid (Q)SAR model (Annex XI, 1.3 to REACH).
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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