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Physical & Chemical properties

Partition coefficient

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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:
2018
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

Constituent 1
Chemical structure
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)

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.