Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

key 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:
ACD/Percepta (Advanced Chemistry Development, Inc., Pharma Algorithms, Inc.) (release 2012) is a suite of comprehensive tools for the prediction of basic toxicity endpoints, including hERG Inhibition, CYP3A4 Inhibition, Genotoxicity, Acute Toxicity, Aquatic Toxicity, Eye/Skin Irritation, Endocrine System Disruption, and Health Effects. Predictions are made from chemical structure and based upon large validated databases and QSAR models, in combination with expert knowledge of organic chemistry and toxicology. It also allows to evaluate the robustness of the prediction by examining compounds similar to the target from the training set, together with literature data and reference. The models also provide an estimation of the reliability of the prediction, by a reliability index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted 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. 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 results are considered reliable.

GLP compliance:

no

Test type:

other: in silico prediction

Test material

Test material information

Constituent 1

Reference substance name:

Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate

EC Number:

265-807-4

EC Name:

Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate

Cas Number:

65520-46-9

Molecular formula:

C26H50O10

IUPAC Name:

1,6-bis({2-[2-(2-butoxyethoxy)ethoxy]ethyl}) hexanedioate

Test material form:

other: liquid

Results and discussion

Effect levels

Sex:

not specified

Dose descriptor:

LD50

Effect level:

5 700 mg/kg bw

Based on:

test mat.

Any other information on results incl. tables

In table below illustrates the results of acute oral toxicity on rat results:

Chemical	ACD/Percepta LD50 (mg/kg)	Reliability index	Reliability assessment
bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate	5700	0.57	MODERATE RELIABLE

Applicant's summary and conclusion

Conclusions:

The LD50 of this substance is 5700 mg/kg