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EC number: 202-334-4 | CAS number: 94-46-2
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- Ecotoxicological Summary
- Aquatic toxicity
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- Short-term toxicity to fish
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Endpoint summary
Administrative data
Description of key information
The skin sensitization potential of 3-methylbutyl benzoate (94-46-2) was estimated by using OECD QSAR toolbox v 3.3 with log kow as the primary descriptor and considering the six closest read across substances. 3-methylbutyl benzoate (94-46-2) was predicted to be non sensitizing to the skin of Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- 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 takenfrom OECD QSAR toolboxv.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Data is predicted using OECD QSAR toolboxv.3.3 .
- GLP compliance:
- not specified
- Type of study:
- Draize 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): Isoamyl benzoate (3-methylbutyl benzoate)
- Molecular formula: C12H16O2
- Molecular weight: 192.256 g/mol
- Substance type: Organic
- Physical state: Liquid - Species:
- guinea pig
- Strain:
- Hartley
- Remarks:
- Hartley-English short hair cross-strain
- Sex:
- not specified
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Source: 6 different distributors within 100 miles of Washington, D.C.
- Weight at study initiation: 300 - 500 g - Route:
- intradermal
- Vehicle:
- not specified
- Concentration / amount:
- 3%
- Day(s)/duration:
- 20 days
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- 3%
- Day(s)/duration:
- No data available.
- No. of animals per dose:
- 23animals.
- Details on study design:
- MAIN STUDY
A. INDUCTION EXPOSURE
- No. of exposures: 10 intradermal injections
- Exposure period: 20 d
- Frequency of applications: every second day
- Duration: 10 single injections for on alternate days for 20 days
- Concentrations: 3%
B. CHALLENGE EXPOSURE
- No. of exposures: one intradermal injection and epicutaneous application
- Day of challenge: 34
- Exposure period: single injection and single application, not further specified
- Concentrations: 3%
- Evaluation (hr after challenge): not further specified - Challenge controls:
- No data available.
- Positive control substance(s):
- not specified
- Statistics:
- No data available.
- Reading:
- other: challenge
- Group:
- test chemical
- Dose level:
- 3%
- No. with + reactions:
- 0
- Total no. in group:
- 23
- Clinical observations:
- No skin sensitization reaction observerd.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Non sensitizer
- Conclusions:
- The skin sensitization potential of 3-methylbutyl benzoate (94-46-2) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 3-methylbutyl benzoate (94-46-2) was predicted to be non sensitizing to the skin of Hartley guinea pig.
- Executive summary:
The skin sensitization potential of 3-methylbutyl benzoate (94-46-2) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 3-methylbutyl benzoate (94-46-2) was predicted to be non sensitizing to the skin of Hartley 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 (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and (
not "u")
)
)
and ("v"
and "w" )
)
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 Carboxylic acid ester
AND Isopropyl by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
AND Isopropyl 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 Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic
attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND
Tertiary Carbon 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 No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN2 OR SN2 >> Direct Acting Epoxides and related OR SN2 >>
Direct Acting Epoxides and related >> Epoxides by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >>
Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or
thiolysis >> Activated alkyl esters OR Acylation >> Ester aminolysis or
thiolysis >> Activated aryl esters OR Ionic interaction OR Ionic
interaction >> Electrostatic interaction of tetraalkylamonium ion with
protein carboxylates OR Ionic interaction >> Electrostatic interaction
of tetraalkylamonium ion with protein carboxylates >> Tetraalkylammonium
ions OR Michael Addition OR Michael Addition >> Michael addition on
conjugated systems with electron withdrawing group OR Michael Addition
>> Michael addition on conjugated systems with electron withdrawing
group >> alpha,beta-Carbonyl compounds with polarized double bonds OR
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff
base formation >> Schiff base formation with carbonyl compounds OR
Schiff base formation >> Schiff base formation with carbonyl compounds
>> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon
atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
(Thio)Phosphates OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >>
SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and
thioesters by Protein binding by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates by Protein binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "p"
Similarity
boundary:Target:
CC(C)CCOC(=O)c1ccccc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as No alert found by DNA alerts for
AMES, MN and CA by OASIS v.1.3
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR SN1 OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters OR SN2
OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
by DNA alerts for AMES, MN and CA by OASIS v.1.3
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR SN1 OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters OR SN2
OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
by DNA binding by OASIS v.1.3
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.6
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.84
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, 3-methylbutyl benzoate (94-46-2) 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 3-methylbutyl benzoate (94-46-2) and in vivo experiments in human for its structurally similar read across substancesEthyl benzoate (93-89-0) and Isobutyl benzoate (120-50-3).The predicted data using the OECD QSAR toolbox and Danish QSAR has also been compared with the experimental data of target chemical and read across.
The skin sensitization potential of 3-methylbutyl benzoate (94-46-2) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 3-methylbutyl benzoate (94-46-2) was predicted to be non sensitizing to the skin of Hartley guinea pig.
Another prediction done using the Danish (Q) SAR Database, the skin sensitization was estimated to be negative on guinea pig and human for3-methylbutyl benzoate. Using Battery algorithm model of Danish QSAR, Allergic Contact Dermatitis for 3-methylbutyl benzoate (94-46-2) estimated to be not sensitizing when applied to human and guinea pig skin.
Supported by experimental study conducted by D. L. J. OPDYKE (Food & Cosmt. Tox.,1973) to evaluate the skin sensitizing potential of target substance 3-methylbutyl benzoate (94-46-2) in Human. Skin sensitization potential for 3-methylbutyl benzoate (94-46-2) was observed in human by human maximization test. A group of 25 human volunteers were tested by maximization test at a concentration of 6% in petrolatum. No reaction was observed .Therefore, 3-methylbutyl benzoate (94-46-2) was considered to be not sensitizing to humans.
It is further supported by experimental study conducted by Bar (Food & Cosmt. Tox.,1979) to evaluate the skin sensitizing potential of read across substance Ethyl benzoate(93-89-0) in Human. Skin sensitization test of Ethyl benzoate was observed in human by Human maximization test. A group of 25 volunteers were tested by maximization test at a concentration of 8% in petrolatum. No skin sensitization reaction was observed .Therefore, Ethyl benzoate (93-89-0) was considered to be not sensitizing to humans.
It is further supported by experimental study conducted by D. L. J. OPDYKE (Food & Cosmt. Tox.,1979) to evaluate the skin sensitizing potential of read across substance Isobutyl benzoate(120-50-3) in Human. Skin sensitization test of Isobutyl benzoate was observed in human by human maximization test. Group of25 human volunteers were tested by maximization test at a concentration of 2% in petrolatum. No skin sensitization reaction was observed. Therefore, Isobutyl benzoate (120-50-3) was considered to be not sensitizing to humans.
Thus based on the above predictions on 3-methylbutyl benzoate (94-46-2) as well as its read across and applying weight of evidence, it can be concluded that3-methylbutyl benzoate is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, 3-methylbutyl benzoate (94-46-2) 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, 3-methylbutyl benzoate (94-46-2) can be considered as not classified for skin sensitization.
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