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Acute Toxicity: oral

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acute toxicity: oral
Type of information:
Adequacy of study:
supporting study
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference Type:
study report
Report date:

Materials and methods

Principles of method if other than guideline:
The acute oral toxicity on mouse was estimated by using ACD/Percepta predictor. The prediction is provided
with the reliability index (RI) which estimates the reliability of the prediction. The reliability index takes into
account the similarity of the tested compound with the training set compounds and the consistency of
experimental values for similar compounds. It ranges from 0 to 1: if the RI is less than 0.3 the prediction has
to be considered not reliable while if RI is more than 0.5 the prediction is considered reliable.
GLP compliance:
Test type:
other: in silico predictions

Test material

Constituent 1
Chemical structure
Reference substance name:
Reaction mass of (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetamide and (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetamide
EC Number:
Molecular formula:
Reaction mass of (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetamide and (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetamide

Test animals


Administration / exposure

Route of administration:
oral: unspecified

Results and discussion

Effect levels
Dose descriptor:
Effect level:
690 mg/kg bw
Remarks on result:
other: Moderate reliable

Any other information on results incl. tables

Forc-racemate,ACD/Percepta provided a prediction of LD50 (mg/kg) equal to 690, and the prediction is of moderate reliability being the reliability index equal to 0.51. Together with the prediction, ACD/Percepta displays up to 5 most structurally similar structures from the training set along with their experimental test results for the corresponding compounds. The structural similarity is evaluated by a fragmental approach. The information on the structurally similar compounds in the training set is used to further assess the reliability of the prediction, since it illustrates how the test compound, i.e.c-racemate, is represented in the training set. The five mostly similar compounds from the training set, illustrated in the Table, exhibit moderate similarity with respect toc-racemate(similarity index ranging from 0.56 to 0.72), meaning that the target compound is moderately represented in the training set of the model, which is the reason of the moderate reliability of the prediction

Diphenylacetic acid amide LD50(mg/kg) = 1500 Similarity: 0.72
 Acetamide, 2-(4-butoxy-m-tolyl)- LD50(mg/kg) = 2500 Similarity: 0.66
 1H-Pyrrole-3-acetamide,1-(4-chlorophenyl)-2,5-dimethyl LD50(mg/kg) = 1400 Similarity: 0.59
2-Pyridineacetamide, alpha-butylthio LD50(mg/kg) = 470 Similarity: 0.58
Cyheptamide LD50(mg/kg) = 1800 Similarity: 0.56

Applicant's summary and conclusion

Interpretation of results:
Migrated information
ACD/Percepta provided a prediction of LD50 (mouse) equal to 690 mg/kg; the prediction is moderate reliable