Benzyl acrylate

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Remarks:

CAESAR (VEGA)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

CAESAR (VEGA)
1 Substance
1.1 CAS number 2495-35-4
1.2 EC number 219-673-9
1.3 Chemical name
IUPAC 2-Propenoic acid, phenylmethyl ester
Other Benzyl acrylate
Other BZA
1.4 Structural formula

1.5 Structure codes
SMILES C=CC(=O)OCc1ccccc1
InChI 1S/C10H10O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h2-7H,1,8H2
Other
Stereochemical features Not applicable

2 General Information
2.1 Date of QPRF 26 March 2018
2.2 Author: Envigo CRS Switzerland Ltd., Rheinstrasse 74, 4414 Füllinsdorf, Switzerland,


3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Skin Sensitisation (None vs Sensitiser)
Dependent variable Classification as sensitiser or non-sensitiser
3.2 Algorithm (OECD Principle 2)
Model or submodel name Extension of the original CAESAR model for skin sensitisation (None vs Sensitiser) within VEGA 1.1.4
Model version 2.1.6
Reference to QMRF Not available
Predicted values (model result) Sensitiser
Predicted values (comments) According to VEGA's evaluation scheme the structure is a sensitizer, but the result shows some critical aspects, which require to be checked.
Input for prediction Smiles
Descriptor values Not provided
3.3 Applicability domain (OECD Principle 3)
Domains i. Predicted compound could be outside the applicability domain of the model.
ii. One infrequent fragments found.
iii. Considerations on the mechanism domain are not applicable since statistical model.
Structural analogues i. CAS: 17369-59-4
ii. CAS: 120-51-4
iii. CAS: 94-09-7
iv. CAS: 94-13-3

Consideration on structural analogues With 85.6%, the average similarity of the four most structurally similar analogues to the query structure is considered high. Two out of four structures are non-sensitisers thus indicating only moderate concordance with the query structure. Accuracy between predicted and actual result is moderate as only three out of were predicted correctly.
3.4 The uncertainty of the prediction (OECD principle 4)
Moderate concordance and accuracy indicate uncertainty.
3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model

4 Adequacy (Optional)
4.1 Regulatory purpose Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016.

4.2 Approach for regulatory interpretation of the model result
Result is directly applicable since no conversion of the result is required.

4.3 Outcome There is evidence that the query structure is skin sensitising though the prediction is characterised by some uncertainties.

4.4 Conclusion The prediction is considered to be of moderate reliability and will be used together with predictions from other models in a weight of evidence conclusion.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test:
QSAR prediction of Skin sensitisation
- Parameters analysed / observed: Skin sensitisation

Test material

Test material information

Constituent 1

Reference substance name:

Benzyl acrylate

EC Number:

219-673-9

EC Name:

Benzyl acrylate

Cas Number:

2495-35-4

Molecular formula:

C10H10O2

IUPAC Name:

benzyl acrylate

Results and discussion

In vitro / in chemico

Results

Run / experiment:

other: QSAR prediction - CAESAR (VEGA)

Parameter:

other: Prediction result

Remarks on result:

other: sensitising

Any other information on results incl. tables

CAESAR (VEGA)
1	Substance
	1.1	CAS number			2495-35-4
	1.2	EC number			219-673-9
	1.3	Chemical name
			IUPAC		2-Propenoic acid, phenylmethyl ester
			Other		Benzyl acrylate
			Other		BZA
	1.4	Structural formula
	1.5	Structure codes
			SMILES		C=CC(=O)OCc1ccccc1
			InChI		1S/C10H10O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h2-7H,1,8H2
			Other
			Stereochemical features		Not applicable
2	General Information
	2.1	Date of QPRF			26 March 2018
	2.2	Author and contact details			Envigo CRS Switzerland Ltd., Rheinstrasse 74, 4414 Füllinsdorf, Switzerland,
3	Prediction
	3.1	Endpoint (OECD Principle 1)
			Endpoint		Skin Sensitisation (None vs Sensitiser)
			Dependent variable		Classification as sensitiser or non-sensitiser
	3.2	Algorithm (OECD Principle 2)
			Model or submodel name		Extension of the original CAESAR model for skin sensitisation (None vs Sensitiser) within VEGA 1.1.4
			Model version		2.1.6
			Reference to QMRF		Not available
			Predicted values (model result)		Sensitiser
			Predicted values (comments)		According to VEGA's evaluation scheme the structure is a sensitizer, but the result shows some critical aspects, which require to be checked.
			Input for prediction		Smiles
			Descriptor values		Not provided
	3.3	Applicability domain (OECD Principle 3)
			Domains		i.	Predicted compound could be outside the applicability domain of the model.
					ii.	One infrequent fragments found.
					iii.	Considerations on the mechanism domain are not applicable since statistical model.
			Structural analogues		i. CAS: 17369-59-4 ii. CAS: 120-51-4 iii. CAS: 94-09-7 iv. CAS: 94-13-3
			Consideration on structural analogues		With 85.6%, the average similarity of the four most structurally similar analogues to the query structure is considered high. Two out of four structures are non-sensitisers thus indicating only moderate concordance with the query structure. Accuracy between predicted and actual result is moderate as only three out of were predicted correctly.
	3.4	The uncertainty of the prediction (OECD principle 4)
					Moderate concordance and accuracy indicate uncertainty.
	3.5	The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
					Not applicable since statistical model
4	Adequacy (Optional)
	4.1	Regulatory purpose			Skin sensitisation endpoint for assessing the skin sensitisation potential with in vitro and in silico methods according to ECHA Guidance, Chapter R.7a, 2016.
	4.2	Approach for regulatory interpretation of the model result
					Result is directly applicable since no conversion of the result is required.
	4.3	Outcome			There is evidence that the query structure is skin sensitising though the prediction is characterised by some uncertainties.
	4.4	Conclusion			The prediction is considered to be of moderate reliability and will be used together with predictions from other models in a weight of evidence conclusion.

Applicant's summary and conclusion

Interpretation of results:

other: CAESAR (VEGA) prediction result: Sensitising

Conclusions:

There is evidence that the query structure is skin sensitising though the prediction is characterised by some uncertainties.
The prediction is considered to be of moderate reliability and will be used together with predictions from other models in a weight of evidence conclusion.