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EC number: 254-898-6 | CAS number: 40379-24-6
- 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
Skin irritation:
Skin irritation study of Isononyl acetate (CAS No: 40379-24-6) was conducted on rabbits to determine the degree of skin irritancy.Each rabbit received neatIsononyl acetate (CAS No: 40379-24-6) on intact and abraded skin for 24 hours under occlusive condition and later observed for skin lesions.Since the treated rabbits showed no signs of irritation, the chemical Isononyl acetate (CAS No: 40379-24-6)was considered to be not irritating to theintact and abraded skin of rabbits and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Eye irritation:
The ocular irritation potential of Isononyl acetate (CAS No: 40379-24-6) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Isononyl acetate (CAS No: 40379-24-6) was estimated to be not irritating to the eye of New Zealand White rabbits. Based on the estimated result Isononyl acetate (CAS No: 40379-24-6) can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data is from peer reviewed journal.
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Skin irritation study of Isononyl acetate (CAS No: 40379-24-6) was conducted on intact and abraded skin of rabbits to determine the degree of skin irritancy caused by the chemical under occlusive condition.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): - 3,5,5-trimethylhexyl acetate
-Common name: Isononyl acetate
- Molecular formula : C11H22O2
- Molecular weight : 186.293 g/mol
- Smiles notation : C(C)(=O)OCCCCCCC(C)C
- InChl : 1S/C11H22O2/c1-10(2)8-6-4-5-7-9-13-11(3)12/h10H,4-9H2,1-3H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Preparation of test site:
- other: Intact and abraded
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 100%
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 24 hours
- Number of animals:
- No Data Available
- Details on study design:
- No Data Available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 24 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No signs of skin irritation were observed.
- Interpretation of results:
- other: Not irritating
- Conclusions:
- The test material Isononyl acetate (CAS No: 40379-24-6) was considered to be not irritating to the intact and abraded skin of rabbits.
- Executive summary:
Skin irritation study of Isononyl acetate (CAS No: 40379-24-6) was conducted on rabbits to determine the degree of skin irritancy.
Each rabbit received neatIsoamyl Propionate on intact and abraded skin for 24 hours under occlusive condition and later observed for skin lesions.
Since the treated rabbits showed no signs of irritation, the chemicalIsononyl acetate (CAS No: 40379-24-6)was considered to be not irritating to theintact and abraded skin of rabbits.
Reference
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: 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 version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): - 3,5,5-trimethylhexyl acetate
-Common name: Isononyl acetate
- Molecular formula : C11H22O2
- Molecular weight : 186.293 g/mol
- Smiles notation : C(C)(=O)OCCCCCCC(C)C
- InChl : 1S/C11H22O2/c1-10(2)8-6-4-5-7-9-13-11(3)12/h10H,4-9H2,1-3H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- not specified
- Duration of treatment / exposure:
- 72 hours
- Observation period (in vivo):
- 24/48/72 hours
- Duration of post- treatment incubation (in vitro):
- not specified
- Number of animals or in vitro replicates:
- not specified
- Details on study design:
- not specified
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 24/48/72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No ocular lesions were observed.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The substance Isononyl acetate (CAS No: 40379-24-6) was estimated to be not irritating to the eye of New Zealand White rabbits. Based on the estimated result Isononyl acetate (CAS No: 40379-24-6) can be considered to be not irritating to eye.
- Executive summary:
The ocular irritation potential of Isononyl acetate (CAS No: 40379-24-6) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Isononyl acetate (CAS No: 40379-24-6) was estimated to be not irritating to the eye of New Zealand White rabbits. Based on the estimated result Isononyl acetate (CAS No: 40379-24-6) can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and "v" )
and ("w"
and "x" )
)
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 AN2 AND AN2 >> Shiff base
formation after aldehyde release AND AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >>
Nucleophilic attack after carbenium ion formation AND SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific
Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom
AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific
Acetate Esters by DNA binding by OASIS v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Shiff base
formation after aldehyde release AND AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >>
Nucleophilic attack after carbenium ion formation AND SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific
Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom
AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific
Acetate Esters by DNA binding by OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 >> Michael-type addition,
quinoid structures OR AN2 >> Michael-type addition, quinoid structures
>> Quinoneimines OR AN2 >> Michael-type addition, quinoid structures >>
Quinones and Trihydroxybenzenes OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds OR AN2 >> Michael-type
addition on alpha, beta-unsaturated carbonyl compounds >> Four- and
Five-Membered Lactones OR AN2 >> Michael-type conjugate addition to
activated alkene derivatives OR AN2 >> Michael-type conjugate addition
to activated alkene derivatives >> Alpha-Beta Conjugated Alkene
Derivatives with Geminal Electron-Withdrawing Groups OR AN2 >>
Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR
AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl
compounds >> Alpha, Beta-Unsaturated Aldehydes OR AN2 >> Schiff base
formation OR AN2 >> Schiff base formation >> Alpha, Beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for
aldehydes >> Haloalkane Derivatives with Labile Halogen OR No alert
found OR Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Organic Azides OR
Non-covalent interaction >> DNA intercalation >> Quinones and
Trihydroxybenzenes OR Radical OR Radical >> Generation of ROS by
glutathione depletion (indirect) OR Radical >> Generation of ROS by
glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR
Radical >> Radical mechanism by ROS formation OR Radical >> Radical
mechanism by ROS formation >> Organic Azides OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Amino Anthraquinones OR Radical >>
Radical mechanism via ROS formation (indirect) >> Coumarins OR Radical
>> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups OR Radical
>> Radical mechanism via ROS formation (indirect) >> Nitrophenols,
Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical
mechanism via ROS formation (indirect) >> p-Substituted
Mononitrobenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Quinones and Trihydroxybenzenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Thiols OR Radical >> ROS formation after GSH
depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines OR SN1 >> Carbenium ion formation OR SN1 >>
Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation >> Nitroarenes with
Other Active Groups OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic
attack after nitrene formation OR SN1 >> Nucleophilic attack after
nitrene formation >> Organic Azides OR SN1 >> Nucleophilic attack after
nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium
ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> p-Substituted Mononitrobenzenes
OR SN2 >> Acylation involving a leaving group OR SN2 >> Acylation
involving a leaving group >> Haloalkane Derivatives with Labile Halogen
OR SN2 >> Acylation involving a leaving group after metabolic activation
OR SN2 >> Acylation involving a leaving group after metabolic activation
>> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation OR SN2 >>
Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >>
Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Alkylation, direct acting epoxides and related
after cyclization OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization >> Nitrogen and Sulfur Mustards OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane
Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Sulfonates and Sulfates OR SN2 >> Alkylation, ring opening SN2 reaction
OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and
Five-Membered Lactones OR SN2 >> Alkylation, ring opening SN2 reaction
>> Sultones OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Coumarins OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3
carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 at an activated carbon atom OR
SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2
>> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2
OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes
with Other Active Groups by DNA binding by OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
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 >> Arenes OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated ketones OR SN1 OR
SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR
SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides OR SN2 >> SN2 at
an sp3 Carbon atom >> Phosphonic esters by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "j"
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 >> Anhydrides (sulphur analogues of
anhydrides) OR Acylation >> Ester aminolysis or thiolysis OR Acylation
>> Ester aminolysis or thiolysis >> Activated aryl esters OR 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 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 >> Conjugated systems
with electron withdrawing groups OR SN2 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 v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Carboxylic acid
ester AND Isopropyl by Organic Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkene by Organic Functional
groups
Domain
logical expression index: "o"
Similarity
boundary:Target:
CC(C)CCCCCCOC(C)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Diethylene Glycol Alkyl Ethers
(Less susceptible) No Rank by Repeated dose (HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Carbonic acid derivative AND
Carboxylic acid derivative AND Carboxylic acid ester by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Dialkylether OR Ether by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Esters including acrylic and
methacrylic esters by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.06
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.42
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studieshas been investigated for the test chemicalIsononyl acetate (CAS No: 40379-24-6)to observe the potential for skin irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits and humans for target chemicalIsononyl acetate (CAS No: 40379-24-6) and its structurally similar read across substancesIsoamyl salicylate(CAS No: 87-20-7) and Isoamyl Propionate (CAS No: 105-68-0).The predicted data using the OECD QSAR toolbox andDanish QSAR databasehas also been compared with the experimental data and summarized as below;
The D. L. J. Opdyke (1979)carried outSkin irritation study of Isononyl acetate (CAS No: 40379-24-6) on rabbits and humans to determine the degree of skin irritancy caused by the chemical as below;
In case of rabbits,each rabbit received neatIsononyl acetate (CAS No: 40379-24-6) on intact and abraded skin for 24 hours under occlusive condition and later observed for skin lesions.The treated rabbits showed no signs of irritation.
In human study, each subject was treated with 4% of Isononyl acetate (CAS No: 40379-24-6) in petrolatum dermally for 48 hours under a closed path patch.No known signs of irritation were observed.
Since in both the cases, no skin sensitizing effects were observed the chemicalIsononyl acetate (CAS No: 40379-24-6)was considered to be not irritating to theskin of rabbits and human subjects.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemicalIsononyl acetate (CAS No: 40379-24-6) .The chemical Isononyl acetate (CAS No: 40379-24-6) is estimated to be not irritating to skin of albino rabbits.
According to Danish QSAR database, skin irritation effects were estimated by using four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra for Isononyl acetate (CAS No: 40379-24-6). Based on estimation, no severe skin irritation effects were known when Isononyl acetate (CAS No: 40379-24-6) was exposed to rabbit skin. Hence, Isononyl acetate (CAS No: 40379-24-6) can be considered to be not irritating to skin.
The above results were supported by the 48-h semi-occluded patch test conducted by A. Lapczynski, L. Jones, D. McGinty, S. Bhatia, C.S. Letizia, A.M. Api (2007) forstructurally similar read across substanceIsoamyl salicylate(CAS No: 87-20-7) on 50 male volunteers. About 0.05 ml aliquot of isoamyl salicylate was applied to a 15 mm patch which was then applied to the back of all the volunteers. After 48 h, the patches were removed and any residual isoamyl salicylate was swabbed with dry gauze. Reactions were read 30 min later and if needed, subsequent readings were performed at 72, 96 and 120 h. No irritation was observed. Hence, the substance isoamyl salicylate(CAS No: -87-20-7) was considered to be non-irritant to human skin.
The above studies were further supported by skin irritation study reported on rabbits by D. L. J. Opdyke (1979) for structurallysimilar read across substanceIsoamyl Propionate (CAS No: 105-68-0)on rabbits. Each rabbit received neat Isoamyl Propionate on intact and abraded skin for 24 hours under occlusive condition and later observed for skin lesions. Since the treated rabbits showed no signs of irritation, the chemical Isoamyl Propionate (CAS No: 105-68-0) was considered to be not irritating to the intact and abraded skin of rabbits.
Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical Isononyl acetate (CAS No: 40379-24-6) is unable to cause skin irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation:
In different studies, Isononyl acetate (CAS No: 40379-24-6) has been investigated for potential for ocular irritation to a greater or lesser extent.The studies are based on in vivo experiments in rabbits for target chemicalIsononyl acetate (CAS No: 40379-24-6) and its structurally similar read across substancesIsoamyl salicylate(CAS No: 87-20-7)andn-butyl acetate (CAS No: 123-86-4).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the eye irritation potential was estimated for test chemicalIsononyl acetate (CAS No: 40379-24-6) .The chemical Isononyl acetate (CAS No: 40379-24-6) is estimated to be not irritating to eye of New Zealand White rabbits.
The above result was supported by the experimental study carried out by A. Lapczynski , L. Jones, D. McGinty, S. Bhatia, C.S. Letizia, A.M. Api (2007) forstructurally similar read across substanceisoamyl salicylate (CAS No: -87-20-7)on rabbits. 15% and 100% isoamyl salicylate was instilled into the lower eyelids of 6 rabbits. No irritation was observed with 15% isoamyl salicylate. Irritation was observed in 1 rabbit with neat (100%) isoamyl salicylate. Thus, under the conditions of the test, isoamyl salicylate(CAS No: -87-20-7) was not considered to be a primary eye irritant.
The above results were further supported by an eye irritation study reported by ECETOC (1998) forstructurally similar read across substancen-butyl acetate (CAS No: 123-86-4). 0.1 ml of n-butyl acetate was instilled into the conjunctival sac of 4 New Zealand White rabbits. Observations were made after 1 hour, 4 hours and then 1, 2, 3 and 7 days after instillation of test chemical. The scoring was done according to the Draize method. Conjunctival redness and chemosis was observed in all animals after 1 day of observation. The MMAS (Maximum Modified Average Score) of n-butyl acetate was 7.5 after 1 day of observation. The effects were recovered fully after 7 days and the MMAS scores were 0.0. Based on the observations, n-butyl acetate (CAS No: 123-86-4) can be considered to be not irritating to rabbit eyes.
Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical Isononyl acetate (CAS No: 40379-24-6) is unable to cause skin irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemicalIsononyl acetate (CAS No: 40379-24-6) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicate that the chemical Isononyl acetateis unlikely to cause skin and eye irritation. HenceIsononyl acetate (CAS No: 40379-24-6)can be classified under the category “Not Classified” for skin and eye as per CLP.
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