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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
Acute Oral Toxicity:
The LD50 was estimated to be 3340.62 mg/kg bw, when rats were orally exposed with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) .
Acute Dermal Toxicity:
The LD50 value was estimated to be 4498.41 mg/kg bw, when male and female HanIbm: WIST (SPF) rats were exposed semiocclusively with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) by dermal application for 24 hours.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.4,2017
- GLP compliance:
- not specified
- Test type:
- other: Estimated data
- Limit test:
- no
- 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 - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: unspecified
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 3340.62 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 3 340.62 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 was estimated to be 3340.62 mg/kg bw,when rats were orally exposed with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) .
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) .The LD50 was estimated to be 3340.62 mg/kg bw,when rats were orally exposed with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) .
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((("a"
or "b" )
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 ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and "u" )
and "v" )
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and "ad" )
)
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 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinone methides OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines 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 >> 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 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 >>
Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide and Aminoalkylamine Side Chain OR Non-covalent interaction
>> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR Non-covalent interaction >> DNA
intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical
>> Generation of ROS by glutathione depletion (indirect) OR Radical >>
Generation of ROS by glutathione depletion (indirect) >> Haloalkanes
Containing Heteroatom OR Radical >> Radical mechanism by ROS formation
(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) >> Acridone, Thioxanthone, Xanthone and Phenazine Derivatives
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Anthrones 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) >>
p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >>
ROS formation after GSH depletion OR Radical >> ROS formation after GSH
depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Haloalcohols OR Radical >> ROS formation after GSH
depletion (indirect) >> Quinoneimines OR Radical >> ROS formation after
GSH depletion >> Quinone methides 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 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1
>> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> N-Nitroso Compounds
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 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 >> p-Substituted
Mononitrobenzenes 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 >> Hydroxamic Acids 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 OR SN2 >> Alkylation >>
Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction >>
Haloalcohols OR SN2 >> Alkylation by epoxide metabolically formed after
E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, direct acting
epoxides and related OR SN2 >> Alkylation, direct acting epoxides and
related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct acting
epoxides and related after cyclization OR SN2 >> Alkylation, direct
acting epoxides and related after cyclization >> Nitrogen and Sulfur
Mustards OR SN2 >> Alkylation, 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 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 >> 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-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers 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 Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates >> Thiazolidinediones OR 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
of Heterocyclic Ring Systems >> Thiophenes-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 >> 5-alkoxyindoles OR Michael addition >>
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl
phenols 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 >>
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 >> Carbenium
Ion Formation 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 nitro 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 >> Epoxidation of Aliphatic Alkenes OR SN2 >>
Epoxidation of Aliphatic Alkenes >> Halogenated polarised alkenes OR SN2
>> P450 Mediated Epoxidation OR SN2 >> P450 Mediated Epoxidation >>
Thiophenes-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 No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - ketones OR Michael addition >> Polarised Alkenes
>> Polarised alkene - pyridines OR Michael addition >> Quinones and
Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type
Chemicals >> Pyranones (and related nitrogen chemicals) OR SN2 OR SN2 >>
SN2 reaction at a sp2 carbon atom OR SN2 >> SN2 reaction at a sp2 carbon
atom >> Polarised alkenes with a halogen leaving group OR SN2 >> SN2
reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >>
Allyl acetates and related chemicals OR SN2 >> SN2 reaction at sp3
carbon atom >> alpha-Halocarbonyls OR SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Activated halo-benzenes OR SNAr >> Nucleophilic aromatic substitution >>
Halo-pyrimidines by Protein binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> 3-Alken-2-ones (MA) OR Highly reactive (GSH) >>
Miscellaneous alpha-halogenated ketones (SN2) OR Moderately reactive
(GSH) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by
Protein binding potency
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to the quinoid type structures OR AN2 >> Michael addition to the quinoid
type structures >> N-Subsituted Aromatic Amines OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic
Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS
generation OR Radical mechanism >> ROS generation >> Sterically Hindered
Piperidine Derivatives OR Radical mechanism >> ROS generation and direct
attack of hydroxyl radical to the C8 position of nucleoside base OR
Radical mechanism >> ROS generation and direct attack of hydroxyl
radical to the C8 position of nucleoside base >> Heterocyclic Aromatic
Amines 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 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
alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Michael Addition OR Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group OR Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> Conjugated systems with
electron withdrawing groups OR Nucleophilic addition OR Nucleophilic
addition >> Addition to carbon-hetero double bonds OR Nucleophilic
addition >> Addition to carbon-hetero double bonds >> Ketones 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 by Protein binding alerts for skin
sensitization by OASIS v1.4
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Aliphatic/Alicyclic hydrocarbons (Alpha 2u-globulin
nephropathy) Rank C OR Amineptine (Hepatotoxicity) Alert OR Aromatic
hydrocarbons (Liver enzyme induction) Rank C OR Bosentan
(Hepatotoxicity) Alert OR Chlorphentermine (Hepatotoxicity) Alert OR
Griseofulvin (Hepatotoxicity) Alert OR Halobenzenes (Hepatotoxicity)
Rank A OR Halobenzenes (Renal toxicity) Rank A OR Halogenated aliphatic
compounds (Hepatotoxicity) Rank A OR Perhexiline (Hepatotoxicity) Alert
OR Pirprofen (Hepatotoxicity) Alert OR Tamoxifen (Hepatotoxicity) Alert
OR Valproic acid (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "t"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "w"
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: "x"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR Group All Melting Point > 200 C OR Group C
Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR
Group CN Aqueous Solubility < 0.1 g/L OR Group CN Melting Point > 180 C
OR Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Aryl/heteroaryl substituted
alkyl (C1-C3) acids (9b) OR Known precedent reproductive and
developmental toxic potential OR Piperazine-, dioxane-, morpholine-,
tetrahydrothiopyran-like derivatives and cyclohexanamine (17c) OR
Toluene and small alkyl toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.55
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.25
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 340.62 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4. (2017)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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: As mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.4,2017
- GLP compliance:
- not specified
- Test type:
- other: Estimated data
- Limit test:
- no
- 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 - Species:
- rabbit
- Strain:
- other: HanIbm : WIST (SPF)
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- semiocclusive
- Vehicle:
- not specified
- Details on dermal exposure:
- No data available
- Duration of exposure:
- 24 hours
- Doses:
- 4498.41 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 4 498.41 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 value was estimated to be 4498.41 mg/kg bw, when male and female HanIbm: WIST (SPF) rats were exposed semiocclusively with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) by dermal application for 24 hours.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0).The LD50 was estimated to be 4498.41 mg/kg bw,when male and female HanIbm: WIST (SPF) rats were exposed semiocclusively with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0)by dermal application for 24 hours.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" )
and ("c"
and (
not "d")
)
)
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "q" )
and ("r"
and (
not "s")
)
)
and ("t"
and "u" )
)
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
OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Acyl Halides OR Acylation >> P450 Mediated
Activation to Acyl Halides >> 1,1-Dihaloalkanes OR Michael addition OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Arenes OR SN1 OR SN1 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-SN1 OR SN1 >>
Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic
tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium
Ion formation >> Secondary aromatic amine OR SN2 OR SN2 >> Episulfonium
Ion Formation OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkanes
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: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as High reactive 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: "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 Non binder, impaired OH or NH2
group OR Non binder, non cyclic structure OR Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aryl AND Cycloketone
AND Ether AND Tetralin by Organic Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkyl OR Alkyl arenes by Organic
Functional groups
Domain
logical expression index: "q"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aromatic hydrocarbons (Liver enzyme induction)
Rank C by Repeated dose (HESS)
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.1
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.89
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 498.41 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4. (2017)
Additional information
Acute Oral Toxicity:
In different studies, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) has been investigated for acute oral toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) .The LD50 was estimated to be 3340.62 mg/kg bw,when rats were orally exposed with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) .
In another experimental study conducted by D. L. J. Opdyke (Food and Cosmetics Toxicology. 12, 929, 1974); T.B. Adams et. al. (Food and Chemical Toxicology 45 (2007) 171–201) and U.S. National Library of Medicine (Chemidplus Database,U.S. National Library of Medicine,2017) for the structurally similar read across substance 4-(4-methoxyphenyl)butan-2-one (104-20-1). Acute oral toxicity study was done in rats using test material 4-(p-methoxyphenyl)butan-2-one (104-20-1) .No mortality was observed at dose 5000 mg/kg bw. Hence,LD50 value was considered to be >5000 mg/kg bw,when rats were treated with 4-(p-methoxyphenyl)butan-2-one (104-20-1)orally.
Also these results are further supported by the experimental study conducted by D. L. J. Opdyke (Food and Cosmetics Toxicology,Volume 17, Supplement, Pages 695-923 (December 1979)) and U.S. National Library of Medicine (Chemidplus Database,U.S. National Library of Medicine,2017) for the structurally similar read across substance 4-Methoxyphenylacetone (122-84-9). Acute oral toxicity study was done in rats using test material 4-Methoxyphenylacetone (122-84-9).50% Mortality was observed at dose 3330 mg/kg bw.Clinical signs like tremor, changes in motor activity(Specific assay) and altered sleep time (including change in righting reflex) were observed.Hence,LD50 value was considered to be 3330 mg/kg bw,when rats were treated with 4-Methoxyphenylacetone (122-84-9) orally.
Thus, based on the above studies and predictions on 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) and its read across substances, it can be concluded that LD50 value was 3340.62 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation,7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) can be “Not classified” for Acute Oral Toxicity.
Acute Dermal Toxicity:
In different studies, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) has been investigated for acute dermal toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0).The LD50 was estimated to be 4498.41 mg/kg bw,when male and female HanIbm: WIST (SPF) rats were exposed semiocclusively with 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0)by dermal application for 24 hours.
Also these results are further supported by the experimental study conducted by D. L. J. Opdyke (Food and Cosmetics Toxicology. 12, 929,1974) and U.S. National Library of Medicine (Chemidplus Database,U.S. National Library of Medicine,2017) for the structurally similar read across substance 4-(p-methoxyphenyl)butan-2-one (104-20-1). In acute dermal toxicity study, rabbits were treated with 4-(4-methoxyphenyl)butan-2-one(104-20-1) in the concentration of 5000 mg/kg bw by dermal application. No mortality was observed in treated rabbits at dose 5000 mg/kg bw. Therefore, LD50 value was considered to be >5000 mg/kg bw,when rabbits were treated with 4-(4-methoxyphenyl)butan-2-one (104-20-1) by dermal application.
Also these results are further supported by the experimental study conducted by D. L. J. Opdyke (Food and Cosmetics Toxicology,Volume 17, Supplement, Pages 695-923 (December 1979)) and U.S. National Library of Medicine (Chemidplus Database,U.S. National Library of Medicine,2017) for the structurally similar read across substance 4-Methoxyphenylacetone (122-84-9). In acute dermal toxicity study, rabbits were treated with 4-Methoxyphenylacetone (122-84-9) in the concentration of 5000 mg/kg bw by dermal application. No mortality was observed in treated rabbits at dose 5000 mg/kg bw. Therefore, LD50 value was considered to be >5000 mg/kg bw,when rabbits were treated with 4-Methoxyphenylacetone (122-84-9) by dermal application.
Thus, based on the above studies and predictions on 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) and its read across substances, it can be concluded that LD50 value was 4498.41 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) can be “Not classified” for Acute Dermal Toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (4133-34-0) can be “Not classified” for Acute Oral and Dermal Toxicity.
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