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EC number: 285-550-1
CAS number: 85116-97-8
Bioaccumulation is assumed to be low.
If aquatic exposure occurs, the substance will be mainly taken up
by ingestion and digested through common metabolic pathways providing a
valuable energy source for the organisms as dietary fats. The substance
is not expected to bioaccumulate in aquatic or sediment organisms and
secondary poisoning does not pose a risk.
Experimental bioaccumulation data are not available for Fatty
acids, C16-18, esters with diethylene glycol (CAS 85116-97-8). The high
log Kow (> 6) as an intrinsic property indicates a potential for
bioaccumulation. However, this does not reflect the behavior of the
substance in the environment and the metabolism in living organisms.
Due to ready biodegradability and high potential of adsorption,
the substance can be effectively removed in conventional STPs either by
biodegradation or by sorption to biomass. The low water solubility and
high estimated log Kow indicate that the substance is highly lipophilic.
If released into the aquatic environment, the substance undergoes
extensive biodegradation and sorption on organic matter, as well as
sedimentation. The bioavailability of the substance in the water column
is reduced rapidly. The relevant route of uptake of glycol ester in
organisms is considered predominately by ingestion of particle bounded
Metabolism of aliphatic esters
Should the substance be taken up by fish during the process of
digestion and absorption in the intestinal tissue, aliphatic esters like
glycol esters are expected to be initially metabolized via enzymatic
hydrolysis in the corresponding free fatty acids and the free glycol
alcohols (e.g. diethylene glycol). The hydrolysis is catalyzed by
classes of enzymes known as carboxylesterases or esterases (Heymann,
1980). The most important of which are the B-esterases in the
hepatocytes of mammals (Heymann, 1980; Anders, 1989). Carboxylesterase
activity has been noted in a wide variety of tissues in invertebrates as
well as in fish (Leinweber, 1987; Soldano et al, 1992; Barron et al.,
1999, Wheelock et al., 2008). The catalytic activity of this enzyme
family leads to a rapid biotransformation/metabolism of xenobiotics
which reduces the bioaccumulation or bioconcentration potential (Lech &
Bend, 1980). It is known for esters that they are readily susceptible to
metabolism in fish (Barron et al., 1999) and literature data have
clearly shown that esters do not readily bioaccumulate in fish (Rodger &
Stalling, 1972; Murphy & Lutenske, 1990; Barron et al., 1990). In fish
species, this might be caused by the wide CaE distribution, high tissue
content, rapid substrate turnover and limited substrate specificity
(Lech & Melancon, 1980; Heymann, 1980).
Metabolism of fatty acids
Since diethylene glycol has a log Kow of -1.47 (KOWWIN v1.68) it
will not bioaccumulate. Thus, this section only focuses on the
metabolism of the fatty acid as second enzymatic hydrolysis product. The
metabolism of diethylene glycol is discussed in detail in the
toxicokinetic section in IUCLID section 7.1.
Lipids and their key constituent fatty acids are, along with
protein, the major organic constitute of fish and they play a major role
as sources of metabolic energy in fish for growth, reproduction and
movement, including migration (Tocher, 2003). In fishes, the fatty acids
metabolism in cell covers the two processes anabolism and catabolism.
The anabolism of fatty acids occurs in the cytosol, where fatty acids
esterified into cellular lipids that is the most important storage form
of fatty acids. The catabolism of fatty acids occurs in the cellular
organelles, mitochondria and peroxisomes via a completely different set
of enzymes. The process is termed ß-oxidation and involves the
sequential cleavage of two-carbon units, released as acetyl-CoA through
a cyclic series of reaction catalyzed by several distinct enzyme
activities rather than a multienzyme complex (Tocher, 2003). Saturated
fatty acids (SFA; C12 - C24) as well as mono-unsaturated (MUFA; C14 -
C24) and poly-unsaturated fatty acids (PUFA; C18 - C22) were naturally
found in muscle tissue of the rainbow trout (Danabas, 2011) and in the
liver (SFA: C14 - C20; MUFA: C16 - C20; PUFA: C18 - C22) of the rainbow
trout (Dernekbasi, 2012).
As fatty acids are naturally stored in fat tissue and re-mobilized
for energy production is can be concluded that even if they
bioaccumulate, bioaccumulation will not pose a risk to living organisms.
Fatty acids (typically C14 to C24 chain lengths) are also a major
component of biological membranes as part of the phospholipid bilayer
and therefore part of an essential biological component for the
integrity of cells in every living organism (Stryer, 1994).
Data from QSAR calculation
Additional information about this endpoint could be gathered
through BCF/BAF calculation using BCFBAF v3.01 (Müller, 2014). When
including biotransformation rate constants a BCF of 0.893 - 69.79L/kg
and a BAF of 0.903 - 69.93 L/kg resulted (Arnot-Gobas estimate,
including biotransformation, upper trophic). Even though the substance
outside the applicability domain of the model they might be used as
supporting indication that the potential of bioaccumulation is low. The
model training set is only consisting of substances with log Kow values
of 0.31 - 8.70. But it supports the tendency that substances with high
log Kow values (> 10) have a lower potential for bioconcentration as
summarized in the ECHA Guidance R.11 and they are not expected to meet
the B/vB criterion (ECHA, 2014).
Aliphatic esters are biotransformed to fatty acids and the
corresponding alcohol component by the ubiquitous carboxylesterase
enzymes in aquatic species. Based on the rapid metabolism it can be
concluded that the high log Kow, which indicates a potential for
bioaccumulation, overestimates the bioaccumulation potential of Fatty
acids, C16-18, esters with diethylene glycol (CAS 85116-97-8). Taking
all these information into account, it can be concluded that the
bioaccumulation potential of the substance is assumed to be low.
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