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EC number: 245-624-6 | CAS number: 23382-12-9
Prediction: 96-h LC50 (Pimephales promelas) equal to 1800 mg/L.
Applicability Domain (AD): Detailed structural and/or response limits of the applicability domain are not defined. The applicability domain of predictions is assessed using the Reliability Index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a target compound falls within the model applicability domain. Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds. For RI values lower than 0.3 the target compound is considered outside the model AD and the prediction is assessed as not reliable. The target compound 2-aminoethanol is included in the model applicability domain since the RI is greater than 0.3.
Structural analogues: ACD/Percepta displays up to 5 most structurally similar structures from the training set along with their experimental test results. The similarity of the target compound with respect to the training set compounds is analysed in terms of “property-specific” and structural similarity. The five identified analogues from the training set include the target 2-aminoethanol, for which an experimental LC50 value of 2100 mg/L is reported, and four compounds exhibiting moderate to high similarity toward the target (similarity index in the range 0.69-0.98) and experimental LC50 values ranging from 220 mg/L (Ethylenediamine) to 2500 mg/L ((R)-1 -Aminopropan-2-ol). The target and the four mostly similar training set analogues are illustrated in Table below.
Prediction uncertainty & reliability: The reliability of the prediction is evaluated by ACD/Percepta by means of the reliability index (RI). In particular: RI < 0.3 (Not Reliable), RI in range 0.3-0.5 (Borderline
Reliability), RI in range 0.5-0.75 (Moderate Reliability), RI >= 0.75 (High Reliability). In the case of the target 2-aminoethanol, the prediction was assessed as highly reliable, based on the reliability index equal to 0.85 and the following considerations:
- Target compound is included in the training set, and its experimental data is consistent with the target prediction.
- Training set analogues similarity: moderate to high.
- Experimental data of training set analogues: analogues exhibit a wide range of LC50 values (from 220 mg/L to 2500 mg/L), however all these values are far above the regulatory threshold for fish acute toxicity of 1 mg/L.
Adequacy: The acute toxicity on fish QSAR prediction was assessed as adequate for regulatory purposes (Klimisch 2 - result derived from a valid QSAR model and falling into its applicability domain, with adequate and reliable documentation/justification).
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