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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
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 7-methyloctyl acetate (40379-24-6). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 7-methyloctyl acetate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- 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 the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- 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 - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation
- Test concentrations with justification for top dose:
- not specified
- Vehicle / solvent:
- not specified
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Details on test system and experimental conditions:
- not specified
- Rationale for test conditions:
- not specified
- Evaluation criteria:
- Prediction was done considering a dose dependent increase in the number of revertants/plate.
- Statistics:
- not specified
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- not specified
- Remarks on result:
- other: No mutagenic effect were observed.
- Conclusions:
- 7-methyloctyl acetate (40379-24-6)was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 7-methyloctyl acetate (40379-24-6). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 7-methyloctyl acetate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest 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 (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "q" )
and "r" )
and "s" )
and "t" )
and ("u"
and "v" )
)
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
>> Flavonoids OR AN2 >> Michael-type addition, quinoid structures >>
Quinone methides OR AN2 >> Michael-type addition, quinoid structures >>
Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation after
isocyanate formation OR AN2 >> Carbamoylation after isocyanate formation
>> Hydroxamic Acids OR AN2 >> Carbamoylation after isocyanate formation
>> N-Hydroxylamines 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 >> Schiff base formation OR
AN2 >> Schiff base formation >> Dicarbonyl compounds OR AN2 >> Schiff
base formation >> Halofuranones OR AN2 >> Schiff base formation >>
Polarized Haloalkene Derivatives 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 AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation OR AN2 >> Thioacylation via
nucleophilic addition after cysteine-mediated thioketene formation >>
Haloalkenes with Electron-Withdrawing Groups OR AN2 >> Thioacylation via
nucleophilic addition after cysteine-mediated thioketene formation >>
Polarized Haloalkene Derivatives OR No alert found OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Acridone, Thioxanthone,
Xanthone and Phenazine Derivatives OR Non-covalent interaction >> DNA
intercalation >> Bleomycin and Structurally Related Compounds 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 >> Fused-Ring Nitroaromatics OR Non-covalent
interaction >> DNA intercalation >> Organic Azides OR Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR Non-covalent interaction >> DNA
intercalation >> Quinolone Derivatives OR Non-covalent interaction >>
DNA intercalation >> Quinones and Trihydroxybenzenes OR Non-specific OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases OR Non-specific >> Incorporation into DNA/RNA,
due to structural analogy with nucleoside bases >> Specific Imine
and Thione Derivatives 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 >> Five-Membered Aromatic Nitroheterocycles
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) >> Acridone,
Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Bleomycin and Structurally
Related Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Conjugated Nitro Compounds OR Radical >> Radical mechanism
via ROS formation (indirect) >> Coumarins OR Radical >> Radical
mechanism via ROS formation (indirect) >> Flavonoids OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics OR Radical >> Radical mechanism via ROS formation
(indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> N-Hydroxylamines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroaniline
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitrobiphenyls and Bridged Nitrobiphenyls OR Radical >> Radical
mechanism via ROS formation (indirect) >> p-Aminobiphenyl Analogs OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Polynitroarenes 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) >> Specific Imine and
Thione Derivatives OR Radical >> ROS formation after GSH depletion OR
Radical >> ROS formation after GSH depletion >> Quinone methides OR SN1
>> Alkylation after metabolically formed carbenium ion species OR SN1 >>
Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR
SN1 >> Nucleophilic attack after carbenium ion formation >> N-Nitroso
Compounds OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Pyrrolizidine Derivatives 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 >>
N-Hydroxylamines OR SN1 >> Nucleophilic attack after nitrenium ion
formation >> p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 >> Nucleophilic attack after nitrosonium cation formation
OR SN1 >> Nucleophilic attack after nitrosonium cation formation >>
N-Nitroso Compounds OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Conjugated Nitro Compounds OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitrobiphenyls and Bridged Nitrobiphenyls OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Polynitroarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution on
diazonium ion OR SN1 >> Nucleophilic substitution on diazonium ion >>
Specific Imine and Thione Derivatives OR SN1 >> SN1 reaction at
nitrogen-atom bound to a good leaving group or on nitrenium ion OR SN1
>> SN1 reaction at nitrogen-atom bound to a good leaving group or on
nitrenium ion >> N-Acyloxy(Alkoxy) Arenamides OR SN2 >> Acylation >>
Hydroxamic Acids OR SN2 >> Acylation >> N-Hydroxylamines 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, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Haloalkenes with
Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides
and related after P450-mediated metabolic activation >> Polarized
Haloalkene Derivatives OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives 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 >> 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 >> Halofuranones 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 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and
activated sp2 carbon atom >> Polarized Haloalkene Derivatives OR SN2 >>
SN2 reaction at nitrogen-atom bound to a good leaving group OR SN2 >>
SN2 reaction at nitrogen-atom bound to a good leaving group >>
N-Acetoxyamines OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion OR SN2 >> SN2 reaction at nitrogen-atom
bound to a good leaving group or nitrenium ion >> N-Acyloxy(Alkoxy)
Arenamides 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 of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Furans 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 >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >>
Methylenedioxyphenyl 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 Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >>
Carbenium Ion Formation >> Aliphatic N-Nitro OR SN1 >> Carbenium Ion
Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1
>> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Lysine peptide depletion
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Low reactive OR Low reactive >>
Saturated carboxylic acid anhydrides by DPRA Lysine peptide depletion
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, without OH or NH2 group OR Strong binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as 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: "o"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "p"
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: "q"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "r"
Similarity
boundary:Target:
CC(C)CCCCCCOC(C)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Similarity
boundary:Target:
CC(C)CCCCCCOC(C)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
Similarity
boundary:Target:
CC(C)CCCCCCOC(C)=O
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.356
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.39
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Prediction model based estimation and data from read across chemical have been reviewed to determine the mutagenic nature of 7-methyloctyl acetate (40379-24-6). The studies are as mentioned below
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 7-methyloctyl acetate (40379-24-6). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 7-methyloctyl acetate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Gene mutation toxicity was predicted for 7-methyloctyl acetate (40379-24-6)using the battery approach from Danish QSAR database (2017). The study assumed the use of Salmonella typhimurium bacteria in the Ames test. The end point for gene mutation has been modeled in the Danish QSAR using the three software systems Leadscope, CASE Ultra and SciQSAR. Based on predictions from these three systems, a fourth and overall battery prediction is made. The battery prediction is made using the so called Battery algorithm. With the battery approach it is in many cases possible to reduce “noise” from the individual model estimates and thereby improve accuracy and/or broaden the applicability domain.
Gene mutation toxicity study as predicted by 7-methyloctyl acetate is negative and hence the chemical is predicted to not classify as a gene mutant in vitro.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by Errol Zeigeret.al. (Environmental and Molecular Mutagenesis, 1992) to determine the mutagenic nature of Isoamyl acetate (123-92-2). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. Gene mutation toxicity study was performed to determine the mutagenic nature of Isoamyl acetate. The study was performed using Salmonella typhimurium strains TA97, TA98, TA100, TA1535 and TA1537 in the presence and absence of S9 metabolic activation system. The chemical was dissolved in DMSO as solvent and used at dose levels 0, 10, 33, 100, 333, 1000, 1666, 3333, 6666 or 10000 µg/plate by the preincubation method. The doses were selected on the basis of preliminary dose range finding study and concurrent solvent and positive controls were included in the study. Isoamyl acetatedid not induce mutation in Salmonella typhimurium TA97, TA98, TA100, TA1535 and TA1537 in the presence and absence of S9 metabolic activation system and hence it is not likely to classify as a gene mutant in vitro.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by National Institute of Technology and Evaluation (Japan chemicals collaborative knowledge database , 2017)to determine the mutagenic nature of Glycerol triacetate (102-76-1) .The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. Genetic toxicity study for Glycerol triacetate was assessed for its mutagenic potential .For this purpose Bacterial reverse mutation assay was performed on Salmonella typhimurium TA100, TA1535, TA98, TA1537 and Escherichia coli WP2 uvrA .The test material was exposed at the concentration of 0, 313, 625, 1250, 2500, 5000 µg/plate in the absence of S9 while0, 313 - 5000 µg/plate in the presence of S9. Cytotoxicity was also observed till higher concentration. No mutagenic or toxic effect were observed. Therefore Glycerol triacetate was considered to be non mutagenic in Salmonella typhimurium TA100, TA1535, TA98, TA1537 and Escherichia coli WP2 uvrA in the presence and absence of S9. Hence the substance cannot classify as gene mutant in vitro.
Based on the data available for the target chemical and its read across substance and applying weight of evidence 7-methyloctyl acetate (40379-24-6)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Thus based on the above annotation and CLP criteria for the target chemical . 7-methyloctyl acetate (40379-24-6)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
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