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EC number: 259-105-7
CAS number: 54326-11-3
No determination of the partition coefficient was possible since (benzoato-O,O')hydroxy(octadecanoato-O,O')aluminium is an ionisable salt and the partition coefficient can vary greatly depending on pH and the pKa of the substance. The substance could not be tested as it is insoluble in water and is expected to be insoluble in n-octanol. Exposure to the substance is not expected as it is embedded in an oil matrix.
determination of the partition coefficient was possible by the
shake-flask method as detailed in Method A8 Partition Coefficient of
Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of
the OECD Guidelines for Testing of Chemicals, 27 July 1995. This was due
to the insolubility of
(benzoato-O,O')hydroxy(octadecanoato-O,O')aluminium in water, as
determined to be less than 0.000025 g/L (WIL 2016) and the expected
insolubility in n-octanol based on read-across from aluminum, benzoate
C16-18-fatty acids complexes.
to this, determination of the partition coefficient by the HPLC
estimation method as detailed in Method A8 Partition Coefficient of
Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of
the OECD Guidelines for Testing of Chemicals, 13 April 2004, was also
not possible. (benzoato-O,O')hydroxy(octadecanoato-O,O')aluminium is
expected to be insoluble in suitable reverse phase HPLC solvents, based
on the insolubility of the read-across substance, aluminum, benzoate
C16-18-fatty acids complexes.
partition coefficient was estimated by QSAR but the result is considered
not to be relevant to the substance itself. As (benzoato-O,O')hydroxy(octadecanoato-O,O')aluminium
is an ionisable salt, the partition
coefficient can vary greatly depending on pH and the pKa of the
substance. In order to compare partition coefficient values of
different, ionisable compounds on a relative basis, partition
coefficient values are sometimes reported as "corrected for ionisation",
indicating that the value represents the partition coefficient at a pH
where a compound exists primarily in the non-ionised form. However,
KOWWIN (KOWWIN v1.68 in EPISuite v4.00, US EPA 2009) considers (benzoato-O,O')hydroxy(octadecanoato-O,O')aluminium
to be “ion pairs” and as such only
provides estimates for the ionised fatty acids and benzoic acid rather
than the salt. The
partition coefficient value for the salt itself therefore could not be
is typically not synthesized as the “pure” compound and seldom exists
except in the presence of the oil matrix. High temperature stability
indicates that the grease thickener structure is robust and resistant to
diffusion out of the oil. Dissolution of the grease thickener from
grease into water is very unlikely as the thickener is poorly water
soluble and the thickener is embedded in the hydrophobic grease matrix
and is designed not to leach out. Thus the partition coefficient of the
substance is not expected to be relevant.
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