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EC number: 223-954-1 | CAS number: 4133-34-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
Skin irritation:
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to skin of rabbits.
Eye irritation:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to eye of rabbits.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- Common name: 7-Methoxy-2-tetralone
- Molecular formula: C11H12O2
- Molecular weight: 176.214 g/mol
- Smiles notation: c12c(CCC(C1)=O)ccc(c2)OC
- InChl: 1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
Physical state: Liquid (Light yellow to yellow)
- Substance type: Organic - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- No data available
- Observation period:
- No data available
- Number of animals:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: not specified
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Interpretation of results:
- other: Not irritating
- Conclusions:
- 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was considered to be not skin irritating on rabbit skin.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to skin of rabbits.
Reference
Estimation
method: Takes mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" )
and ("c"
and (
not "d")
)
)
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones by Protein binding by OASIS v1.4
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Class 1 (narcosis or baseline
toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as AN2 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 >> 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 >>
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 Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
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 (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 via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> N-Hydroxylamines 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 >> Specific Acetate Esters OR SN1 >> Nucleophilic attack
after nitrenium ion formation OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> N-Hydroxylamines OR SN1 >> Nucleophilic
substitution after carbenium ion formation OR SN1 >> Nucleophilic
substitution after carbenium ion formation >> Monohaloalkanes OR SN2 OR
SN2 >> Acylation OR SN2 >> Acylation >> N-Hydroxylamines OR SN2 >>
Acylation >> Specific Acetate Esters 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 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 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 >> Polycyclic Aromatic Hydrocarbon
and Naphthalenediimide Derivatives OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom 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, 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 >> Quinoline Derivatives OR SN2 >> Direct acylation involving
a leaving group OR SN2 >> Direct acylation involving a leaving group >>
Acyl Halides 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 >> 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 by DNA binding by OASIS v.1.4
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 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 >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Hydroquinones OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition 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 >> 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 >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Secondary 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 Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, non cyclic structure OR Strong binder, OH group OR Very strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Basesurface narcotics by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Ethylenglycolethers OR Inclusion
rules not met by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
AND Group C Melting Point > 55 C by Skin irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group CHal log Kow > 4.5 by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.627
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.55
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- Common name: 7-Methoxy-2-tetralone
- Molecular formula: C11H12O2
- Molecular weight: 176.214 g/mol
- Smiles notation: c12c(CCC(C1)=O)ccc(c2)OC
- InChl: 1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
- Substance type: Organic
Physical state: Liquid (Light yellow to yellow) - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- No data available
- Observation period (in vivo):
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: not specified
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Interpretation of results:
- other: not irritating
- Conclusions:
- 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was considered to be non irritant to rabbit eye.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to eye of rabbits.
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" )
and ("c"
and (
not "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" )
and "r" )
and ("s"
and "t" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones by Protein binding by OASIS v1.4
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Class 1 (narcosis or baseline
toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as AN2 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 >> 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
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
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 (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 via ROS formation (indirect) 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) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids 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 >> Specific Acetate Esters OR SN1 >> Nucleophilic attack
after nitrenium ion formation OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> N-Hydroxylamines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR SN1 >> Nucleophilic substitution after carbenium
ion formation OR SN1 >> Nucleophilic substitution after carbenium ion
formation >> Monohaloalkanes OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> N-Hydroxylamines OR SN2 >> Acylation >> Specific Acetate
Esters 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 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 after P450-mediated
metabolic activation 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 >> Haloalkanes Containing
Heteroatom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom >> Monohaloalkanes 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 >> 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 OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing
Heteroatom 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
by DNA binding by OASIS v.1.4
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 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 >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Hydroquinones OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition 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 >> 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 >> Secondary 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 Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR High reactive >> alpha,beta-carbonyl
compounds with polarized multiple bonds OR High reactive >> Vinyl
pyridines OR Low reactive OR Low reactive >> Alicyclic ketones by DPRA
Cysteine peptide depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure OR
Strong binder, OH group OR Very strong binder, OH group OR Weak binder,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
AND Group C Melting Point > 55 C by Skin irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 4
g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR Group All
Melting Point > 200 C OR Group C Vapour Pressure < 0.0001 Pa OR Group
CHal log Kow > 4.5 OR Group CHal Melting Point > 65 C OR Group CHal
Molecular Weight > 280 g/mol OR Group CN Aqueous Solubility < 0.0001 g/L
OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR
Group CN log Kow > 5.5 OR Group CN Melting Point > 180 C OR Group CN
Molecular Weight > 290 g/mol OR Group CN Vapour Pressure < 0.001 Pa by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as 4-Alkylchlorobenzenes OR Multi
Cyclic Hydrocarbons by rtER Expert System ver.1 - USEPA
Domain
logical expression index: "o"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.49
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.39
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
In different studies, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one and its structurally similar read across substances 4-(p-methoxyphenyl)butan-2-one(104-20-1) and p- methoxyphenylacetone (122-84-2) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to skin of rabbits.
The above estimation was further supported by another prediction done by using Danish QSAR database
Skin irritation effects were estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one. Based on estimation, no severe skin irritation effects were known when 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was exposed to rabbit skin.Hence, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one can be considered not irritating to skin.
The above predicted data were supported by experimental result of study conducted by Food and Cosmetics Toxicology. 12, 929, 1974 for the structurally similar read across substance 4-(p-methoxyphenyl)butan-2-one(104-20-1)
4-(p-methoxyphenyl) butan-2-one was used as a test material to evaluate its skin irritation potential .4-(p-methoxyphenyl) butan-2-one was used in the concentration of 5% in petrolatum for 48hrs in a closed patch test on human subjects. The substance 4-(p-methoxyphenyl) butan-2-one produced no skin reaction when applied on human skin. 4-(p-methoxyphenyl) butan-2-one was considered to be not irritant to human skin.
The above experimental result was further supported by Food and cosmetics toxicology volume 17, supplement ,Pages 695-923 (December 1979) forstructurally similar read across substance p- methoxyphenylacetone (122-84-2)
p-methoxyphenylacetone was used as a test material to evaluate its skin irritation potential. p-methoxyphenylacetone was tested on human subjects in a closed patch test method in the concentration 4% in petrolatum for 48 hrs. p-methoxyphenylacetone produced no skin reaction. Hence,itwas considered as not irritating to human skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onewas not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Eye irritation:
In different studies, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one and its closely related read across substances 4-methylanisole (104-93-8) and Methyl Benzoylformate (15206-55-0) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to eye of rabbits.
The above predicted data was further supported by experimental study conducted by IUCLID Dataset - 4-Methylanisole European Chemicals Bureau (ECB) 2000 for theclosely related read across substance 4-methylanisole (104-93-8)
4-methylanisole was used as test material for evaluation of its ocular irritation potential on rabbits , according toOECD Guide–line 405 "Acute Eye Irritation/Corrosion"4-methylanisole was evaluated for its eye irritation potential on rabbits. 4-methylanisole produced no ocular reactions were noted . 4-methylanisole is considered to be not irritating to rabbit eye.
The above experimental report was further supported by experimental study conducted by IUCLID Dataset - Methyl Benzoylformate European Chemicals Bureau (ECB) 2000
Methyl benzoylformate was used as test material for evaluation of its ocular irritation potential on rabbits , according toOECD Guide–line 405 "Acute Eye Irritation/Corrosion" methyl benzoylformatewas evaluated for its eye irritation potential on rabbits. methyl benzoylformateproduced no ocular reactions were noted . 4-methylanisole is considered to be not irritating to rabbit eye.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onewas not irritating to eye.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onewas not irritating to skin and eye.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
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