1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Genetic toxicity: in vivo

Administrative data

Endpoint:

in vivo mammalian germ cell study: cytogenicity / chromosome aberration

Remarks:

Type of genotoxicity: chromosome aberration

Type of information:

(Q)SAR

Adequacy of study:

supporting 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:

2015

Materials and methods

Principles of method if other than guideline:

Chromosome aberrations in vivo on rodent predictions were generated employing the predictor Leadscope Model Applier.

GLP compliance:

no

Type of assay:

chromosome aberration assay

Test material

Test material information

Constituent 1

Reference substance name:

1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

EC Number:

640-188-7

Cas Number:

903550-26-5

Molecular formula:

C14H23BN2O3

IUPAC Name:

1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Test animals

Species:

other: rodent

Results and discussion

Any other information on results incl. tables

 

Name	Leadscope Prediction call	Leadscope Positive Prediction probability	Prediction reliability parameters
			Model Features Count	30% Sim. Training Neighbors Count	Reliability assessment
1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole	POSITIVE	0.54	3	2	BORDERLINE RELIABLE

             

Leadscope FDA Model Applier prediction forchromosome aberrationin vivoother rodentresulted to be POSITIVE, since the positive prediction probability was equal to 0.54. Since 3 features were found, it was concluded that target1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is represented by the model. Additionally, all the identified features are mainly represented in negative training compounds.The robustness of the prediction was further evaluated by examining compounds similar to the target from the training set.While this information does not take part to the prediction, it provides the complementary means to see how similar compounds are predicted and what the experimental values of similar compounds are. Two structures were identified in the training set as analogues to 1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (similarity > 30%) but none of them is characterized by similarity indices greater than 0.5.Thus, Leadscope prediction was assessed as borderline reliable.

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): positive
The consensus assessment was based on Leadscope Model Applier, concluding that the target substance is POSITIVE, although the prediction is of borderline reliability.