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EC number: 309-066-8
CAS number: 99811-75-3
Calculation method, iSafeRat® Holistic HA-QSAR v1.5, key study, validity 2:72h-ErL50 = 11 mg/L
assess the toxicity of the registered substance to aquatic algae, one
data endpoint is available.
data (KREATiS, 2016), assessed as a key datapoint, is a QSAR. This QSAR used
a calculation method to predict the inhibition of growth to algae of the
registered substance, an UVCB substance with three major constituents
(72h-ErL50 value), which would be expected when testing the substance
under experimental conditions in a laboratory following OECD Guideline
201 adapted for testing as a mixture using the WAF method. This method
has previously been validated in an internal publication (Bicheral and
Thomas, 2014; available in the Endpoint Study Record). This
algorithm is based on a QSAR model (iSafeRat®
Holistic HA-QSAR v1.5) which has been validated to be compliant with the
OECD recommendations for QSAR modelling (OECD, 2004). The QSAR
is based on validated data for a training set of 40 chemicals derived
from 72h ErC50 test on algae, for which the concentrations of the test
item had been determined by chemical analyses over the test period. Based
on the chemical structure of ketones, the three major constituents of
the test substance are expected to fall on the MOA 1 regression line and
they can attributed to the class of non-polar narcotic compounds (MOA
to this, the effect loading rate of the mixture is determined by using a
series of calculation steps using phase equilibrium thermodynamics and
excluding the non-bioavailable fraction. The 72h-ErL50
value based on growth rate was determined to be 11 mg/L.
conclusion, as the same QSAR model was validated for the "short-term
toxicity to aquatic invertebrates" endpoint with an experimental study
and the results from this prediction was observed to be conservative
compared to those obtained from the experimental study, this result can
be used with high reliability for the algae endpoint.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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