Registration Dossier
Registration Dossier
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EC number: 402-370-2 | CAS number: 149057-70-5 AOC 1020X
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Molinspiration software
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (ethyl-3-oxobutanoato-O'1,O'3)(2-dimethylaminoethanolato)(1-methoxypropan-2-olato)aluminium(III), dimerised
- EC Number:
- 402-370-2
- EC Name:
- (ethyl-3-oxobutanoato-O'1,O'3)(2-dimethylaminoethanolato)(1-methoxypropan-2-olato)aluminium(III), dimerised
- Cas Number:
- 149057-70-5
- Molecular formula:
- C14H28AlNO6
- IUPAC Name:
- octaaluminium(3+) octakis((2Z)-4-ethoxy-4-oxobut-2-en-2-olate) octakis(1-methoxypropan-2-olate) octakis(2-(dimethylamino)ethan-1-olate)
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -2.03
- Temp.:
- 20 °C
- pH:
- ca. 7
- Details on results:
- The Octanol-Water Partition Coefficient was predicted at a value of -2.03, using the online calculator Molinspiration.No temperature nor pH is mentioned, set theoritically for completness purpose
Applicant's summary and conclusion
- Conclusions:
- The Octanol-Water Partition Coefficient was predicted at a value of -2.03, using the online calculator Molinspiration
- Executive summary:
The Octanol-Water Partition Coefficient was predicted at a value of -2.03, using an online calculator Molinspiration. The validity of the calculator was determined by using the Molinspirations calculator on several chemicals with known literature values and comparing those known values against the calculated results. While the calculations for Molinspirations were hidden on the site, the graphical data for the comparisons provided excellent results: r2 = 0.944, r = 0.972, standard deviation = 0.428. This was based on the comparison of over 12,000 chemical compounds.
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