Registration Dossier
Registration Dossier
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EC number: 213-924-6 | CAS number: 1067-12-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPIWIN v4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OCP(=O)(CO)CO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF
- Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EPIWIN v4.1
- Model(s) used: KOWWIN v1.67
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- OCP(=O)(CO)CO
- Type:
- log Pow
- Partition coefficient:
- -4.77
- Remarks on result:
- other: temperature and pH not specified in QSAR model
- Conclusions:
- logPow (predicted with the QSAR model KOWWIN v1.68, US EPA): -4.77
- Executive summary:
The partition coefficient was predicted with the QSAR model KOWWIN v1.68, implemented in EPIWIN v4.1 (US EPA). The logPow was predicted to be -4.77.
Reference
Description of key information
partition coefficient (predicted with KOWWIN v1.68, US EPA): -4.77
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -4.77
Additional information
The partition coefficient was predicted with KOWWIN v1.68 (US EPA).
A reliability score of 2 was assigned, in accordance with the criteria for assigning data quality in line with the principles described by Klimisch (1997) and ECHA`s Practical guide [How to use and report (Q)SARs, Version 3.1, July 2016] that defines a maximum of 2.
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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