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EC number: 229-713-7
CAS number: 6674-22-2
A theoretical assessment of the toxicokinetic properites of the substance is made, based on exisiting toxicity data and physicochemical properties.
Theoretical assessment of the toxicokinetic properties of DBU
1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is a non-volatile liquid with a
moderate LogP value of ~2.7 and which is hydrolytically stable and
miscible with water.
Absorption following oral exposure
The molecular weight, LogP value and high water solubility favour the
oral absorption of DBU. Oral bioavailability is predicted for DBU
according to Lipinski’s rules. Theoretical assessment indicates that
the substance is hydrolytically stable; therefore is likely to be
absorbed intact. DBU is demonstrated to be corrosive
to skin; therefore toxicity testing in vivo is limited. Mortality
in the acute toxicity study is associated with severe local effects on
the stomach. A 14-day range-finding study and a
longer-term screening study (OECD 422) performed in the rat report some
toxicity, however the effects seen in these studies are almost entirely
associated with local effects on the gastric mucosa. A suggestion of
increased kidney weight in the OECD 422 study may indicate the urinary
excretion of DBU. Studies do not conclusively
demonstrate systemic exposure; a default assumption of 50% oral
absorption is therefore made for the purposes of risk assessment.
Absorption following dermal exposure
No studies of toxicity following dermal administration are available. The
molecular weight, LogP value and high water solubility favour the dermal
absorption of DBU. The substance is shown to be corrosive to skin;
local irritation or damage caused by dermal exposure may act to
facilitate dermal absorption. A default assumption of
50% dermal absorption is made for the purposes of risk assessment.
Absorption following inhalation exposure
Inhalation absorption is only relevant for substances which are gases,
volatile liquids or which are used in a manner which generates small
droplets or particles (e.g. by spraying). The physicochemical
properties of DBU indicate that significant inhalation exposure is
unlikely. The extent of absorption following the inhalation of DBU is
likely to be extensive. An assumption of 100% inhalation absorption is
therefore made for the purposes of risk assessment.
The available toxicity data do not provide any indication of the
systemic distribution of DBU with the possible exception of the kidney;
however the water solubility and low molecular weight of the substance
indicates that any systemically absorbed substance would be rapidly
distributed in the systemic circulation.
OECD QSAR Toolbox (3.0) does not predict any hepatic or dermal
metabolites for DBU.
Data indicate that DBU will be rapidly excreted in the urine. Biliary
excretion is unlikely based on the low molecular weight of the substance.
The physicochemical properties and predicted toxicokinetic properties of
DBU do not indicate any potential for bioaccumulation.
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