Bis(2-(2-butoxyethoxy)ethyl) adipate

Genetic toxicity: in vivo

Administrative data

Endpoint:

genetic toxicity in vivo

Remarks:

Type of genotoxicity: other: in silico prediction

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2013

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

Year:

2013

Report date:

2013

Materials and methods

Principles of method if other than guideline:

QSAR approach: Different tools were used, when possible, in order to apply a consensus approach and thus enhance the reliability of the predictions. In fact, a single in silico prediction model may provide acceptable results. However, by definition all models are simulation of reality, and therefore they will never be completely accurate; sometimes a single model will not work. When multiple models and multiple approaches are combined in a single consensus score, more accurate predictions can be achieved.
If two prediction methods that use data and different approaches are consistent, the reliability of prediction is better. The errors of a model/approach should be different from another, and therefore compensate.

Several computational tools are nowadays available for applying in silico approaches. Among them, for QSAR predictions the following was selected and used for the endpoint:
Leadscope Model Applier (Leadscope, Inc.) (version 1.4.6-2) is a chemoinformatic platform that provides QSAR for the prediction of potential toxicity and adverse human clinical effects of pharmaceuticals, cosmetics, food ingredients and other chemicals. The Models are constructed by FDA scientists based on both proprietary and non-proprietary data. Predictions are provided together with several parameters which can be used to assess the prediction in terms of applicability domain. The robustness of the prediction can be further evaluated by examining compounds similar to the target from the training set.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Bis(2-(2-butoxyethoxy)ethyl) adipate

EC Number:

205-465-5

EC Name:

Bis(2-(2-butoxyethoxy)ethyl) adipate

Cas Number:

141-17-3

Molecular formula:

C22H42O8

IUPAC Name:

bis(2-(2-butoxyethoxy)ethyl) adipate

Test material form:

other: liquid

Results and discussion

Any other information on results incl. tables

 Leadscope chromosome aberration in vivo on other rodent predictions:

Chemical	Leadscope Prediction call	Leadscope Positive Prediction probability	Prediction reliability parameters
			Model Fragment Count	30% Sim. Training Neighbors Count	Reliability assessment
Bis(2-(2-butoxyethoxy)ethyl) adipate	NEGATIVE	0.03	9	5	RELIABLE

 

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): negative