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EC number: 203-008-4 | CAS number: 102-16-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
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
- 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.
- Qualifier:
- according to guideline
- 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.
- 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 chemical
- Dose level:
- No data available.
- Clinical observations:
- No sensitization effect observed.
- Remarks on result:
- no indication of skin sensitisation
- 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.
Reference
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
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.
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