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EC number: 245-844-2 | CAS number: 23726-93-4
QSAR model, iSafeRat holistic approach v1.4, key study, validity 2:72h-ErC50 = 8.3 mg/L (95% CL: 7.3 - 9.5 mg/L).
To assess the toxicity of the registered substance to aquatic algae, one data point is available.
This value (KREATiS, 2015), assessed as a key datapoint, is a QSAR. This QSAR prediction (iSafeRat holistic approach v1.4) was performed on the registered substance, to assess the inhibition of growth to algae of the substance. This QSAR has been validated to be compliant with the OECD recommendations for QSAR modelling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following OECD Guideline 201. The growth inhibition of algae was determined using a validated QSAR for the Mode of Action in question, (MOA 1, non-polar narcosis). Use of this MOA for substituted α,β-unsaturated ketones has previously been demonstrated as acceptable in a position paper (KREATiS, 2015; available in the Endpoint Study Record). This QSAR is based on validated data for a training set of 40 chemicals derived from 72-hour ErC50 tests on algae, for which the concentrations of the test substance had been determined by chemical analyses over the test period. The water solubility of the substance given as input was derived from the experimental log Kow, measured at 3.40 with a slow-stirring method. The substance falls within the applicability domain of the model. The 72 -h ErC50 based on growth rate was determined to be 8.3 mg/L (95%-Confidence Limit: 7.3 - 9.5 mg/L).
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