1-{4-[2-(benzyloxy)ethoxy]phenyl}-1,2-diphenylbutane-1,4-diol

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation

Remarks:

other: in silico prediction

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Principles of method if other than guideline:

Several computational tools are nowadays available for applying in silico approaches. Among them, for QSAR predictions the following was selected and used:
-Toxtree for the prediction of skin and eye irritation, skin sensitization, gene mutation (Ames test), micronucleus in vivo (rodent) and biodegradation (ready)
-Vega for the prediction of skin sensitization

GLP compliance:

no

Type of study:

other: Toxtree and Vega tools

Test material

Test material information

Constituent 1

Reference substance name:

1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol

EC Number:

939-875-7

Molecular formula:

C31H32O4

IUPAC Name:

1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol

In vivo test system

Test animals

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Results and discussion

In vivo (non-LLNA)

Results

Reading:

other: prediction

Clinical observations:

Not sensitizer

Remarks on result:

other: Reading: other: prediction. Clinical observations: Not sensitizer.

Any other information on results incl. tables

In silico tool	Prediction	Structural alert	Reliability assessment
Toxtree	NOT SENSITIZER	No skin sensitisation reactivity domains alert
Vega	SENSITIZER		NOT RELIABLE
CONSENSUS	NOT SENSITIZER

Toxtree

Toxtree decision rule system identifies alerts for skin sensitization using a SMARTS pattern based approach (Enoch SJ, Madden JC, Cronin MT. SAR&QSAR Environ Res. 2008,19(5-6),555-78). Toxtree did not identify any structural alert for skin sensitization for 1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol, concluding that it is not skin sensitizer.

Vega

Vega assess the reliability of the gene mutation prediction according to many parameters, e.g. descriptor ranges, chemical similarity index, fragments similarity, ...Vega predicted 1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol as skin sensitizer. The prediction is to be considered not reliable, since, only moderately similar compounds with known experimental value in the training set were found and a prominent number of atom centered fragments of the compound were not found in the compounds of the training set or are rare fragments.

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The skin sensitization of 1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol was predicted employing two different in silico approaches: the decision rule system provided by Toxtree and the QSAR model as provided by Vega. The two predictors were employed in order to apply a consensus approach to enhance the reliability of the prediction. In the consensus assessment only reliable predictions were taken into account. Therefore, based on Toxtree prediction, it was concluded that 1-(4-(2-(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol is NOT SKIN SENSITIZER.