5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Report date:

2014

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:

no

Test type:

other: in silico predictions

Test material

Test material information

Constituent 1

Reference substance name:

2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ol

EC Number:

609-737-8

Cas Number:

3967-32-6

Molecular formula:

C21H23NO

IUPAC Name:

2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ol

Test animals

Species:

rat

Administration / exposure

Route of administration:

oral: unspecified

Results and discussion

Effect levels

Dose descriptor:

LD50

Effect level:

850 mg/kg bw

Remarks on result:

other: RI 0.44; Borderline reliable

Any other information on results incl. tables

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.

For 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol, ACD/Percepta provided a prediction of

LD50 (mg/kg) equal to 850, and the prediction is of borderline reliability being the reliability index equal to

0.44. 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. 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol, is represented in the training set.

The five mostly similar compounds from the training set, illustrated in Table 25, exhibit moderate similarity

with respect to 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol (similarity index ranging from

0.55 to 0.57), meaning that the target compound is moderate represented in the training set of the model,

which is the reason of the borderline reliability of the prediction.

Hydracrylic acid, 3,3-diphenyl-,2-(diethylamino)ethyl esterLD50(mg/kg) = 2300Similarity: 0.57

Benzyl alcohol,alpha-ethylalpha-methyl-LD50(mg/kg) = 1400Similarity: 0.56

2-Phenylpropan-2-olLD50(mg/kg) = 1300Similarity: 0.56

TerfenadineLD50(mg/kg) = 5000Similarity: 0.55

11H-Benzo(5,6)cyclohepta(1,2-b)pyridine,5,6-dihydro-11-(1-methyl-4-piperidylidene)-,dimaleateLD50(mg/kg) = 440Similarity: 0.55

Applicant's summary and conclusion

Conclusions:

ACD/Percepta provided a prediction of LD50 (mg/kg) equal to 850 mg/kg, the prediction is borderline reliable.