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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
Acute oral toxicity:
LD50 was estimated to be 6749.5 mg/kg bw when Wistar rats were orally exposed with 7-methyloctyl acetate.
Acute Inhalation toxicity:
LC50 was estimated to be 61.4 mg/L air (61400 mg/m3), when rat was exposed to 7-methyloctyl acetate for 4 hr.
Acute Dermal toxicity:
LD50 was estimated to be 6847 mg/kg bw when rabbits were treated with 7-methyloctyl acetate by dermal application.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material : 7-methyloctyl 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:
- rat
- Strain:
- Wistar
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- 6749.5 mg/kg bw
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 6 749.5 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 6749.5 mg/kg bw when 5 Wistar rats were orally exposed with 7-methyloctyl acetate.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 7-methyloctyl acetate. The LD50 was estimated to be 6749.5 mg/kg bw when 5 Wistar rats were orally exposed with 7-methyloctyl acetate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "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 >> Dicarbonyl compounds 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 (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds 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) >> Nitro Azoarenes 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 >> Alkylation by carbenium ion formed
OR SN1 >> Alkylation by carbenium ion formed >> Diazoalkanes 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 >> Nitro Azoarenes 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 SN1 >> Nucleophilic substitution after carbenium ion formation OR SN1
>> Nucleophilic substitution after carbenium ion formation >>
Monohaloalkanes 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 by epoxide metabolically
formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction >> Monohaloalkanes 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 >> Monohaloalkanes 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 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes
OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes 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 Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, without OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "l"
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 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: "m"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "n"
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: "o"
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: "p"
Referential
boundary: The
target chemical should be classified as Ethylenglycolethers by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Di-substituted hydrocarbons
(24a) OR Known precedent reproductive and developmental toxic potential
by DART scheme v.1.0
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as -CH- [linear] AND -CH2-
[linear] AND Ester [-C(=O)-O-C] AND Methyl [-CH3] by Biodegradation
fragments (BioWIN MITI)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aliphatic ether [C-O-C] by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as 1 to 10 days by Ultimate biodeg
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.61
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.56
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 6 749.5 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4 (2017)
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- 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 predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material : 7-methyloctyl 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:
- rat
- Strain:
- not specified
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- inhalation: aerosol
- Type of inhalation exposure:
- whole body
- Vehicle:
- not specified
- Remark on MMAD/GSD:
- not specified
- Details on inhalation exposure:
- not specified
- Analytical verification of test atmosphere concentrations:
- not specified
- Duration of exposure:
- 4 h
- Remarks on duration:
- not specified
- Concentrations:
- 61.4 mg/L in air
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LC50
- Effect level:
- 61.4 mg/L air
- Based on:
- test mat.
- Exp. duration:
- 4 h
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Body weight:
- not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LC50 was estimated to be 61.4 mg/L air, when rat was exposed to 7-methyloctyl acetate for 4 hr.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute inhalation toxicity was estimated for 7-methyloctyl acetate. The LC50 was estimated to be 61.4 mg/L air, when rat was exposed to 7-methyloctyl acetate for 4 hr.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and "n" )
and ("o"
and "p" )
)
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 No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR 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 aldehydes OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated esters OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR
SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon
atom >> Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P OR Group
16 - Sulfur S by Chemical elements
Domain
logical expression index: "l"
Similarity
boundary:Target:
CC(C)CCCCCCOC(C)=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Similarity
boundary:Target:
CC(C)CCCCCCOC(C)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
CC(C)CCCCCCOC(C)=O
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.76
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.87
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LC50
- Value:
- 61 400 mg/m³ air
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4 (2017)
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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 from Fragrance raw materials monographs.
- Qualifier:
- according to guideline
- Guideline:
- other: as metioned below
- Principles of method if other than guideline:
- Acute dermal toxicity of 7-methyloctyl acetate (40379-24-6) in rabbits.
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material : 7-methyloctyl 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
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- not specified
- Type of coverage:
- other: Dermal
- Vehicle:
- not specified
- Details on dermal exposure:
- not specified
- Duration of exposure:
- not specified
- Doses:
- 5000 mg/kg
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- > 5 000 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: No morality was observed
- Mortality:
- No morality was observed at 5000 mg/kg bw
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was considered to be >5000 mg/kg bw, when rabbits were treated with 7-methyloctyl acetate by dermal application.
- Executive summary:
The acute dermal toxicity study was conducted by using 7-methyloctyl acetate in rabbits at the concentration of 5000 mg/kg. No morality was observed in rabbits at 5000 mg/kg. Hence, LD50 was considered to be >5000 mg/kg bw, when rabbits were treated with 7-methyloctyl acetate by dermal application.
Reference
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 6 847 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4 (2017)
Additional information
Acute oral toxicity:
In different studies, 7-methyloctyl acetate (CAS no 40379-24-6) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rats and rabbits for 7-methyloctyl acetate along with the study available on structurally similar read across substance 3-Methylbutyl propionate (CAS no 105-68-0) and Octyl Acetate (CAS no 112-14-1). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below -
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 7-methyloctyl acetate. The LD50 was estimated to be 6749.5 mg/kg bw when 5 Wistar rats were orally exposed with 7-methyloctyl acetate.
In experimental study done on 7-methyloctyl acetate by D. L. J. Opdyke (Food and Cosmetics Toxicology, Page 716, 1979), the acute oral toxicity study was conducted by using 7-methyloctyl acetate in rat at the concentration of 4250 mg/kg. 50% morality was observed in rats at 4250 mg/kg. Hence, LD50 was considered to be 4250 mg/kg at confidential limit of 3540 - 4960 mg/kg bw, when rat was treated with 7-methyloctyl acetate orally.
In another experimental study supported by Flavor and Extract Manufacturer's Association (National Technical Information Service, VoL 1, PB86155926, 1985), for the structurally similar read across substance 3-Methylbutyl propionate (CAS no 105-68-0), the acute oral toxicity study was conducted in rabbits. 10-35 Male and Female were taken of weight 1.5 - 2.5 kg. The given test material 3-Methylbutyl propionate was dissolved in Saline at a concentration of 6924 mg/kg bw. The animals were observed for24 hrs. 50% morality was observed in treated rabbits. Therefore, LD50 was considered to be 6924 mg/kg bw, when rabbits were treated with 3-Methylbutyl propionate orally.
This is further supported by experimental study by D. L. J. Opdyke (Food and Cosmetics Toxicology, Pages 448–449, 1979), for the structurally similar read across substance 3-Methylbutyl propionate (CAS no 105-68-0), the acute oral toxicity study was conducted in rats. No morality was observed in rats. Therefore, LD50 was considered to be >5000 mg/kg bw, when rats were treated with 3-Methylbutyl propionate orally.
In another study summarized by Daughtrey et al. (Fundamental and Applied Toxicology, 12,313-320,1989), for the structurally similar read across substance Octyl Acetate (CAS no 112-14-1), rats were treated with in the concentration of 5000 mg/kg bw orally. 50% mortality was observed in treated rats at 5000 mg/kg bw. Therefore, LD50 was considered to be approximately 5000 mg/kg bw when rat were treated with Octyl Acetate orally.
Also these results are further supported by D. L. J. Opdyke (Food and Cosmetics Toxicology. 12, 815, 1974),for the structurally similar read across substance Octyl Acetate (CAS no 112-14-1), the acute oral toxicity study was conducted in rats. Rats were treated with Octyl Acetate in the concentration of 3000 mg/kg orally. 50 % morality was observed in traded rats at 3000 mg/kg. Therefore, LD50 was considered to be 3000 mg/kg when rat were treated with Acetate C-8 orally.
Thus, based on the above studies on 7-methyloctyl acetate (CAS no 40379-24-6) and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 7-methyloctyl acetate can be classified as category V of acute oral toxicity.
Acute Inhalation toxicity:
In different studies, 7-methyloctyl acetate (CAS no 40379-24-6) has been investigated for acute inhalation toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rats for 7-methyloctyl acetate along with the study available on structurally similar read across substance Isobutyl acetate (CAS no: 110-19-0) and N-butyl acetate (CAS no: 123-86-4). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute inhalation toxicity was estimated for 7-methyloctyl acetate. The LC50 was estimated to be 61.4 mg/L air, when rat was exposed to 7-methyloctyl acetate for 4 hr.
In another experimental study supported by United Nations Environmental Programme (SIDS Dossier), for the structurally similar read across substanceIsobutyl acetate (CAS no: 110-19-0), the acute inhalation toxicity study was conducted at the concentration of 0, 2000, 5000, or 8000 ppm for 6 hours in 4 groups of 3 male and 3 female of Sprague-Dawley rats. The inhalation exposures were conducted in 420 L stainless steel inhalation chambers and maintained at negative pressure relative to room air. The oxygen content, airflow, temperature, humidity, and concentration were recorded every 30 minutes. The test substance was metered onto a heated glass distillation column packed with glass beads and filtered, metered conditioned air was passed through the column to generate the vapor atmosphere. Air changes were 12 -14/hour. The presence of aerosols was checked for and determined not to be present. Chamber concentrations were analysed by an infrared gas analyzer. The chamber atmosphere was checked for homogeneity and found to deviate less than 10% from the reference position and therefore was considered homogenous. Nominal concentrations were also determined. The purity of the test substance was checked with gas chromatography with flame ionization detection and was found to be greater than 99.9%. The structure of the test substance was checked by mass spectrometry. Clinical exams were conducted prior to exposure, immediately after exposure and daily thereafter for 5 days. Body weights were collected prior to exposure and daily thereafter. During Exposure Period - All groups (including the Control Group) lost weight from Day 0 to Day 1, but regained weight from Day 1 to Day 4. However, the groups exposed to the test article lost more weight (from Day 0 to Day 1) than the Control group.
During Exposure Period - At 0 ppm (Control) - No unusual clinical signs were noted during exposure in the control animals. At 2000 ppm - Minimal hypoactivity was observed during exposure from 3-6 hours and he animals responded to tapping on the side of the chamber (startle reflex stimuli). At 5000 ppm - Minimal sialorrhea and minor hypoactivity were observed within 30 minutes of exposure initiation. The severity of sialorrhea increased to moderate to severe by 1 hour and the degree of hypoactivity increased to moderate in all animals by 2 hours abd the animals had a decreased startle response to tapping stimuli beginning at 2 hours and continuing through the end of the exposure. At 8000 ppm – Moderate hypoactivity was noted at 30 minutes and this effect increased to severe hypoactivity accompanied by prostration by 2 hours in the female and 3 hours in the male animals. Minor to moderate sialorrhea and reduced response to startle stimuli were noted during the exposure in the animals.
During the post exposure period - No test substance related clinical signs were noted in either the control or 2000-ppm groups. Decreased arousal and unkempt hair coat were noted in the 5000-ppm exposure group animals until Day 4 post exposure when they were all normal. Severely decreased arousal, hypothermia, and no responsiveness to touch stimuli were noted immediately post exposure in two of three rats in both the male and female 8000-ppm groups. The remaining male rat from the 8000-ppm group had moderately decreased arousal. Abnormal gait, incomplete extension at the tarsus, decreased arousal/alertness, and unkempt hair coat were noted in the male rats during the post exposure Days 1-4. The female rats were normal during post exposure Days 1-4. At 8000 ppm – Some of the female animal was found dead at the post exposure observation time point. Therefore, LC50 was considered to be >8000 ppm (>8000000 mg/m3), when rat was exposed to N-butyl acetate for 6 hr.
Also these results are further supported by Bisesi MS, Clayton GD and Clayton FE (Patty’s industrial hygiene and toxicology, 4th ed. Vol. IID. New York, NY, J. Wiley & Sons, pp. 2967–3118, 1994), for the structurally similar read across substance N-butyl acetate (CAS no: 123-86-4),the acute inhalation toxicity study was conducted at the concentration of 14000 mg/m3 in rats. No toxicity symptoms were observed at 14000 mg/m3 when exposed for 6 hours. Therefore, LC50 was considered to be 14000 mg/m3, when rat was exposed to Isobutyl acetate for 6 hr.
Thus, based on the above studies on 7-methyloctyl acetate (CAS no 40379-24-6) and its read across substances, it can be concluded that LC50 value is greater than 20,000 ppm. Thus, comparing this value with the criteria of CLP regulation, 7-methyloctyl acetate can be classified as category V of acute inhalation toxicity.
Acute Dermal toxicity:
In different studies, 7-methyloctyl acetate (CAS no 40379-24-6) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits for 7-methyloctyl acetate along with the study available on structurally similar read across substance 3-Methylbutyl propionate (CAS no 105-68-0) and Octyl Acetate (CAS no 112-14-1). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 7-methyloctyl acetate. The LD50 was estimated to be 6847 mg/kg bw when 10 rabbits were treated with 7-methyloctyl acetate by dermal application.
In experimental study done on 7-methyloctyl acetate by D. L. J. Opdyke (Food and Cosmetics Toxicology, Page 716, 1979), the acute dermal toxicity study was conducted in rabbits at the concentration of 5000 mg/kg. No morality was observed in rabbits at 5000 mg/kg. Hence, LD50 was considered to be >5000 mg/kg bw, when rabbits were treated with 7-methyloctyl acetate by dermal application.
In another experimental study supported by D. L. J. Opdyke (Food and Cosmetics Toxicology, Volume 13, Issue 6, Pages 809-810, 1975), for the structurally similar read across substance 3-Methylbutyl propionate (CAS no: 105-68-0),the acute dermal toxicity study was conducted in rabbits. No morality was observed in rabbits. Therefore, LD50 was considered to be >5000 mg/kg bw, when rabbits were treated with 3-Methylbutyl propionateby dermal application.
This is further supported by experimental study by D. L. J. Opdyke (Food and Cosmetics Toxicology Volume 12, Issues 7–8, December 1974, Pages 815-816),for the structurally similar read across substance Octyl Acetate (CAS no 112-14-1). The acute dermal toxicity study was conducted in rabbits with the concentration of 5000 mg/kg dermally. No morality was observed in traded rabbits at 5000 mg/kg. Therefore, LD50 was considered to be > 5000 mg/kg when rabbits were treated with Acetate C-8 dermally.
Also these results are further supported by Daughtrey et al. (Fundamental and Applied Toxicology, 12,313-320(1989),for the structurally similar read across substance Octyl Acetate (CAS no 112-14-1). The acute dermal toxicity was conducted in rabbits at the concentration of 3000 mg/kg bw dermally. No mortality observed in treated rabbits at 3000 mg/kg bw. Therefore, LD50 was considered to be > 3000 mg/kg bw when rabbits were treated with Octyl Acetate dermally.
Thus, based on the above studies on 7-methyloctyl acetate (CAS no 40379-24-6) and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 7-methyloctyl acetate can be classified as category V of acute dermal toxicity.
Justification for classification or non-classification
Thus, comparing these values with the criteria of CLP regulation, 7-methyloctyl acetate (CAS no 40379-24-6) can be “Not classified” for acute oral, Inhalation and dermal toxicity.
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