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Description of key information

The skin sensitization potential of Benzyl phenylacetate (102-16-9) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Benzyl phenylacetate (102-16-9) was predicted to be non sensitizing to the skin of guinea pig.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
Endpoint:
skin sensitisation: in vivo (non-LLNA)
Remarks:
in vivo
Type of information:
(Q)SAR
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 limited documentation / justification
Justification for type of information:
Data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached.
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 406 (Skin Sensitisation)
Principles of method if other than guideline:
Prediction was done using OECD QSAR toolbox v3.3
GLP compliance:
not specified
Type of study:
guinea pig maximisation test
Justification for non-LLNA method:
Not specified.
Test material information:
Composition 1
Specific details on test material used for the study:
Name of test material (as cited in study report): Benzyl phenylacetate
Molecular Formula: C15H14O2
Molecular Weight: 226.28 g/mol
Smiles notation: c1(CC(OCc2ccccc2)=O)ccccc1
Substance type: Organic
Physical state: Liquid
Species:
guinea pig
Strain:
not specified
Sex:
not specified
Details on test animals and environmental conditions:
No data available.
Route:
intradermal
Vehicle:
not specified
Concentration / amount:
No data avaiklable.
Route:
epicutaneous, occlusive
Vehicle:
not specified
Concentration / amount:
No data avaiklable.
Day(s)/duration:
48 hour
No. of animals per dose:
No data available.
Details on study design:
No data available.
Challenge controls:
No data available.
Positive control substance(s):
not specified
Statistics:
No data available.
Reading:
1st reading
Hours after challenge:
48
Group:
test group
Dose level:
No data available.
Clinical observations:
No sensitization effect observed.
Remarks on result:
no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and ("g" and ( not "h") )  )  and "i" )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and "p" )  and ("q" and "r" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl AND Benzyl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aryl AND Benzyl AND Carboxylic acid ester AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as 1,2-diphenol OR Alcohol OR Aldehyde OR Alkyl fluoride OR Alkyl halide OR Alkylarylether OR Alpha-aminoacid OR Alpha-hydroxyacid OR Amine OR Anion OR Aryl chloride OR Aryl halide OR Carbonyl compound OR Carboxylic acid OR Carboxylic acid amide OR Carboxylic acid sec. amide OR Cation OR Dialkylether OR Diarylether OR Ether OR Halogen derivative OR Heterocyclic compound OR Hydroxy compound OR Ketone OR Lactone OR Nitro compound OR No functional group found OR Phenol OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Quaternary ammonium salt OR Secondary alcohol OR Sulfenic acid derivative OR Sulfonic acid OR Sulfonic acid derivative OR Sulfuric acid derivative OR Sulfuric acid monoester OR Thioether by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "i"

Similarity boundary:Target: O=C(Cc1ccccc1)OCc1ccccc1
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Allyl esters (Hepatotoxicity) Rank A OR Tamoxifen (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as No alert found by Respiratory sensitisation

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> Ring opening SN2 OR SN2 >> Ring opening SN2 >>  Epoxides by Respiratory sensitisation

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alpha, beta - Unsaturated Carboxylic Acids and Esters by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Very slow by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.36

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.29

Interpretation of results:
other: Non sensitizer
Conclusions:
The skin sensitization potential of Benzyl phenylacetate (102-16-9) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Benzyl phenylacetate (102-16-9) was predicted to be non sensitizing to the skin of guinea pig.
Executive summary:

The skin sensitization potential of Benzyl phenylacetate (102-16-9) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Benzyl phenylacetate (102-16-9) was predicted to be non sensitizing to the skin of guinea pig.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not sensitising)
Additional information:

Skin sensitization 

In different studies, Benzyl phenylacetate (102-16-9 ) has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig and human for target chemical Benzyl phenylacetate (102-16-9).The predicted data using the OECD QSAR toolbox and Danish QSAR has also been compared with the experimental data of target chemical.

The skin sensitization potential of Benzyl phenylacetate (102-16-9) was estimatedby SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Benzyl phenylacetate (102-16-9) was predicted to be non sensitizing to the skin of guinea pig.

Another prediction done using the Danish (Q) SAR Database, the skin sensitization was estimated to be negative on guinea pig and human for Benzyl phenylacetate. Using Battery algorithm model of Danish QSAR, Allergic Contact Dermatitis for Benzyl phenylacetate (102-16-9) estimated to be not sensitizing when applied to human and guinea pig skin.

It is further supported by experimental study conducted by D. L. J. OPDYKE (Food and Cosmetics Toxicology, 1979) to evaluate the skin sensitizing potential of target substance Benzyl phenylacetate (102-16-9) in Human. A maximization test was carried out for benzyl phenylacetate (102-16-9) on 25 human volunteers. Benzyl phenylacetate was tested at a 2 % concentration in petrolatum. The test material does not produce any sensitization reaction in any 25 human. Therefore Benzyl phenylacetate (102-16-9) was considered to be non sensitizer in human.

 

Thus based on the above predictions and experimental study on Benzyl phenylacetate (102-16-9)andapplying weight of evidence, it can be concluded thatBenzyl phenylacetate is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Ethyl Benzyl phenylacetate (102-16-9) can be considered as not classified for skin sensitization.

Respiratory sensitisation

Endpoint conclusion
Endpoint conclusion:
no study available

Justification for classification or non-classification

Thus comparing the above annotations with the criteria of CLP regulation, Ethyl Benzyl phenylacetate (102-16-9) can be considered as not classified for skin sensitization.