Registration Dossier
Registration Dossier
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EC number: 700-027-4 | CAS number: 17247-58-4
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:
- other: use of an acknowledged and reliable calculation method (ACD/LogD Suite), which also takes the (possible) dependency on the pH value into account.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
Test guideline
- Guideline:
- other: QSAR method (ACD/LogD Suite Program)
- Deviations:
- no
- Principles of method if other than guideline:
- The calculation was done with the ACD/LogD Suite Program, Version 10, Advanced Chemistry Development, Toronto, Canada.
The applied QSAR (Quantitative Structure Activity Relationship) method estimates the log n-octanol/water partition coefficient (log POW) of organic chemicals in dependence on the pH values (=log D), using a molecule fragment contribution method. - GLP compliance:
- no
- Type of method:
- other: QSAR method (ACD/LogD Suite Program)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (bromomethyl)cyclobutane
- EC Number:
- 700-027-4
- Cas Number:
- 17247-58-4
- Molecular formula:
- C5H9Br
- IUPAC Name:
- (bromomethyl)cyclobutane
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.61
- Temp.:
- 25 °C
- pH:
- >= 0 - <= 14
- Remarks on result:
- other: The Log Pow value shows no dependendy on the pH value
- Details on results:
- The substance possesses no functional groups, which are able to form ions. Therefore the partition coefficient is not dependent on the pH Value over the whole pH range.
Applicant's summary and conclusion
- Conclusions:
- The calculated Log Pow Value is 2.61
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