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Skin irritation / corrosion

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skin irritation / corrosion
other: in silico prediction
Type of information:
Adequacy of study:
supporting study
Study period:
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:
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.
Toxtree (Ideaconsultant, version 2.5.1) is a flexible and user-friendly open-source application that places chemicals into categories and predicts various kinds of toxic effect by applying decision tree approaches. The following decision trees are currently implemented: the Cramer classification scheme, Verhaar scheme for aquatic modes of action, rulebases for skin and eye irritation and corrosion, Benigni-Bossa rulebase for mutagenicity and carcinogenicity, structural alerts for identification of Michael Acceptors, START rulebase for persistance / biodegradation potential.
GLP compliance:

Test material

Constituent 1
Chemical structure
Reference substance name:
Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate
EC Number:
EC Name:
Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate
Cas Number:
Molecular formula:
bis{2-[2-(2-butoxyethoxy)ethoxy]ethyl} adipate
Test material form:
other: liquid

Results and discussion

Any other information on results incl. tables

ACD/Percepta predicted Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate as NOT SKIN IRRITANT.

Toxtree predicted Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate as NOT SKIN IRRITANT, since it did NOT identify any structural alerts for skin irritation and the three chemicals fulfil the physicochemical exclusion rule for melting point, molecular weight and vapour pressure.

Thus, the two predictors were in agreement leading to the consensus predictions of NOT SKIN IRRITATION potential for bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate.



Positive probability


Prediction call


Skin irritation


Skin irritation

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








Applicant's summary and conclusion

Interpretation of results:
not irritating
Migrated information
The two predictors were in agreement leading to the consensus predictions of NOT SKIN IRRITATION potential for bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate.

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