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EC number: 203-014-7 | CAS number: 102-22-7
- 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
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 Geranyl phenylacetate (IUPAC name: (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate). 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. Geranyl phenylacetate 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.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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: Refer below principle
- 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 the test material: Geranyl phenylacetate
- IUPAC name: (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate
- Molecular formula: C18H24O2
- Molecular weight: 272.3856 g/mol
- Substance type: Organic
- Smiles: c1(CC(OC\C=C(\CC\C=C(\C)C)C)=O)ccccc1 - 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):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- 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:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Geranyl phenylacetate 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 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 Geranyl phenylacetate (IUPAC name: (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate). 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. Geranyl phenylacetate 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 6 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 ("p"
and "q" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Chronic toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals AND Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl 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
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Flavonoids OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation
after isocyanate formation 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 >> Nucleophilic addition
reaction with cycloisomerization OR AN2 >> Nucleophilic addition
reaction with cycloisomerization >> Hydrazine Derivatives 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 after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters 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 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 >> Aminoacridine DNA Intercalators 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 (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 >> 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)
>> Hydrazine 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) >> 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 >> Radical mechanism via ROS formation (indirect) >> Thiols OR
SN1 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
OR SN1 >> Nucleophilic attack after carbenium ion formation >> Acyclic
Triazenes 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 carbenium ion formation >> Specific Acetate Esters 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 >> 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 >> 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 OR SN2 >> Acylation OR SN2 >>
Acylation >> N-Hydroxylamines OR SN2 >> Acylation >> Specific Acetate
Esters 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 >> 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 >> Direct acylation
involving a leaving group OR SN2 >> Direct acylation involving a leaving
group >> Acyl Halides OR SN2 >> Direct nucleophilic attack on diazonium
cation OR SN2 >> Direct nucleophilic attack on diazonium cation >>
Hydrazine 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 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 >> Specific Acetate Esters
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 SN2 AND SN2 >> SN2 Reaction at a
sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >>
Activated alkyl esters and thioesters by Protein binding by OASIS v1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
(Tio)carbamoylation of protein nucleophiles OR Acylation >>
(Tio)carbamoylation of protein nucleophiles >> Isothiocyanates,
Isocyanates OR Acylation >> Acylation involving an activated
(glucuronidated) carboxamide group OR Acylation >> Acylation involving
an activated (glucuronidated) carboxamide group >> Carboxylic Acid
Amides OR Acylation >> Acylation involving an activated (glucuronidated)
ester group OR Acylation >> Acylation involving an activated
(glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Acylation
>> Direct acylation involving a leaving group OR Acylation >> Direct
acylation involving a leaving group >> (Thio)Acetates OR Acylation >>
Direct acylation involving a leaving group >> (Thio)Acyl and
(thio)carbamoyl halides and cyanides OR Acylation >> Direct acylation
involving a leaving group >> Anhydrides (sulphur analogues of
anhydrides) OR Acylation >> Direct acylation involving a leaving group
>> Azlactones and unsaturated lactone derivatives OR Acylation >>
Direct acylation involving a leaving group >> Carbamates OR Acylation
>> Direct acylation involving a leaving group >> Carboxylic Acid Amides
OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >>
Amides OR Acylation >> Ester aminolysis or thiolysis OR Acylation >>
Ester aminolysis or thiolysis >> Activated aryl esters OR Acylation >>
Ester aminolysis or thiolysis >> Carbamates OR Acylation >> Ring
opening acylation OR Acylation >> Ring opening acylation >> Active
cyclic agents OR Acylation >> Ring opening acylation >> beta-Lactams
OR AN2 OR AN2 >> Michael addition to activated double bonds OR AN2 >>
Michael addition to activated double bonds >> alpha,beta-Unsaturated
Carbonyls and Related Compounds 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 AN2 >> Michael type addition to activated double
bond of pyrimidine bases OR AN2 >> Michael type addition to activated
double bond of pyrimidine bases >> Pyrimidines and Purines OR AN2 >>
Michael-type addition to quinoid structures OR AN2 >> Michael-type
addition to quinoid structures >> Carboxylic Acid Amides OR AN2 >>
Michael-type addition to quinoid structures >> N-Substituted Aromatic
Amines OR AN2 >> Michael-type addition to quinoid structures >>
Substituted Anilines OR AN2 >> Michael-type addition to quinoid
structures >> Substituted Phenols OR AN2 >> Nucleophilic addition to
pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles
(hypothesized) OR AN2 >> Nucleophilic addition to pyridonimine tautomer
of aminopyridoindoles or aminopyridoimidazoles (hypothesized) >>
Heterocyclic Aromatic Amines OR AN2 >> Schiff base formation with
carbonyl group of pyrimidine and purine bases OR AN2 >> Schiff base
formation with carbonyl group of pyrimidine and purine bases >>
Pyrimidines and Purines OR AN2 >> Thiocarbamoylation of protein
nucleophiles OR AN2 >> Thiocarbamoylation of protein nucleophiles >>
Isothiocyanates OR Ionic interaction OR Ionic interaction >> Substituted
guanidines OR Ionic interaction >> Substituted guanidines >> Guanidines
OR Michael addition OR Michael addition >> Michael addition on
alpha,beta-Unsaturated carbonyl compounds OR Michael addition >> Michael
addition on alpha,beta-Unsaturated carbonyl compounds >>
alpha,beta-Aldehydes OR Michael addition >> Michael addition on
conjugated systems with electron withdrawing group OR Michael addition
>> Michael addition on conjugated systems with electron withdrawing
group >> alpha,beta-Carbonyl compounds with polarized double bonds OR
Michael addition >> Michael addition on conjugated systems with electron
withdrawing group >> Conjugated systems with electron withdrawing groups
OR Michael addition >> Michael addition on conjugated systems with
electron withdrawing group >> Cyanoalkenes OR No alert found OR
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR Radical reactions OR Radical
reactions >> ROS generation and direct attack of hydroxyl radical to the
C8 position of nucleoside base OR Radical reactions >> ROS generation
and direct attack of hydroxyl radical to the C8 position of nucleoside
base >> Heterocyclic Aromatic Amines OR Schiff base formation OR Schiff
base formation >> Direct acting Schiff base formers OR Schiff base
formation >> Direct acting Schiff base formers >> 1,2-Dicarbonyls and
1,3-Dicarbonyls OR Schiff base formation >> Schiff base formation with
carbonyl compounds OR Schiff base formation >> Schiff base formation
with carbonyl compounds >> Aldehydes OR SE reaction (CYP450-activated
heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic
amines) >> Direct attack of arylnitrenium cation to the C8 position of
nucleoside base OR SE reaction (CYP450-activated heterocyclic amines)
>> Direct attack of arylnitrenium cation to the C8 position of
nucleoside base >> Heterocyclic Aromatic Amines OR SN2 >>
Cyanoalkylation of proteins via the nucleophilic substitution at
sp3-carbon atom of cyanohydrins OR SN2 >> Cyanoalkylation of proteins
via the nucleophilic substitution at sp3-carbon atom of cyanohydrins >>
Cyanohydrins OR SN2 >> Interchange reaction with sulphur containing
compounds OR SN2 >> Interchange reaction with sulphur containing
compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic
substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> alpha-Activated haloalkanes OR SN2 >> Nucleophilic
substitution on benzilyc carbon atom OR SN2 >> Nucleophilic substitution
on benzilyc carbon atom >> alpha-Activated benzyls OR SN2 >>
Thiocyanate formation via the nucleophilic-type substitution at the
disulfide bond of proteins and enzymes OR SN2 >> Thiocyanate formation
via the nucleophilic-type substitution at the disulfide bond of proteins
and enzymes >> Cyanohydrins OR SNVinyl OR SNVinyl >> SNVinyl at a
vinylic (sp2) carbon atom OR SNVinyl >> SNVinyl at a vinylic (sp2)
carbon atom >> Vinyl type compounds with electron withdrawing groups OR
SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Nitro-aromatic by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic Amine Type Compounds OR
Carbamate Type Compounds OR Thiocarbamate Type Compounds by Oncologic
Primary Classification
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 5.61
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.54
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of Geranyl phenylacetate. The summary is 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 Geranyl phenylacetate (IUPAC name: (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate). 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. Geranyl phenylacetate 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.
In a study by Mortelmans et al (Environmental Mutagenesis, 1986) for 70 -80% structurally and functionally similar read across chemical, gene mutation toxicity study was performed for geranyl acetate (RA CAS no 105 -87 -3; IUPAC name: (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate) to evaluate its mutagenic nature. The study was performed as per the preincubation protocol using Salmonella typhimurium strain TA100, TA1535, TA1537, TA98 both in the presence and absence of S9 metabolic activation system at doses of 0, 1, 3, 10, 33, 100, 333, 1000, 3333 µg/plate. DMSO was used at the vehicle. The plates were incubated for 48 hrs after 20 mins preincubation before the evaluation of the revertant colonies could be made. Geranyl acetate did notinduce mutation in the Salmonella typhimurium strain TA100, TA1535, TA1537, TA98 both in the presence and absence of S9 metabolic activation system and hence the chemical is not likely to classify as a gene mutant in vitro.
In another study conducted by Florin et al. (Toxicology, 1980), Benzyl Acetate (RA CAS no 140 -11 -4; IUPAC name: Benzyl acetate) having 50 -60% structural similarity was investigated for its ability to induce mutagenic activity when tested in an in vitro reverse mutagenicity test using four strains of the bacteria Salmonella typhimurium, specifically TA 98, TA 100, TA 1535 and TA 1537. Spot test was performed for the chemical at dose levels of 0.03, 0.3, 3 and 30 µmol/plate. The study was conducted both in the presence and absence of metabolic activation using S9 mix from Aroclor 1254 or methylcholanthrene induced rats. Benzyl acetate is not mutagenic in the bacterium Salmonella typhimurium LT-2 strains TA 98, TA 100, TA1535 and TA37 with and without S9 metabolic activation system and hence is not likely to classify as gene mutant in vitro.
In a gene toxicity test by Sustainability Support Services (2015) for a 50 -60% structurally and functionally similar read across chemical, Chinese Hamster Ovary (CHO) cells were exposed to Methyl phenylacetate (RA CAS no 101 -41 -7) in the concentration of 0, 0.5, 1.0, 2.5 or 5.0 mM both with and without metabolic activation for 3 hours. The results showed that there was no evidence of cytotoxicity after treatment. Independently of tested Methyl phenylacetate concentration, the results showed no evidence of gene toxicity. Therefore, it is considered that Methyl phenylacetate in the concentration of 0, 0.5, 1.0, 2.5 or 5.0 mM does not cause genetic mutation(s) when CHO cells are exposed to the test chemical in the presence or absence of metabolic activation.
Based on the data available for the target chemical and its read across, Geranyl phenylacetate does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, Geranyl phenylacetate does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro as per the criteria mentioned in CLP regulation.
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