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EC number: 209-426-3 | CAS number: 578-58-5
- 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
The skin sensitization potential of 1-methoxy-2-methylbenzene(578-58-5)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-methoxy-2-methylbenzene(578-58-5)was predicted to be not sensitizing to the skin of guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- 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 from OECD QSAR toolbox v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- No data available
- Specific details on test material used for the study:
- - Name of test material: 2-methylanisole
- IUPAC name: 1-methoxy-2-methylbenzene
- Molecular formula: C8H10O
- Molecular weight: 122.166 g/mole
- Smiles : COc1ccccc1C
- Inchl: 1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
- Substance type: Organic
- Physical state: Liquid (Colorless) - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available
- No. of animals per dose:
- No data available
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not specified
- Statistics:
- No data available
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Clinical observations:
- No skin sensitization reaction was observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitizing
- Conclusions:
- The skin sensitization potential of 1-methoxy-2-methylbenzene (578-58-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-methoxy-2-methylbenzene (578-58-5) was predicted to be not sensitizing to the skin of guinea pig.
- Executive summary:
The skin sensitization potential of 1-methoxy-2-methylbenzene(578-58-5)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-methoxy-2-methylbenzene(578-58-5)was predicted to be not sensitizing to the skin of guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation","A B C"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and "aa" )
and "ab" )
and ("ac"
and "ad" )
)
Domain
logical expression index: "a"
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: "b"
Referential
boundary: The
target chemical should be classified as Alkyl arenes OR Aryl OR Ether by
Organic Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkyl arenes OR Ether OR
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon
[C] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach
[-O-] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alkylarylether OR Aromatic
compound OR Ether by Organic functional groups, Norbert Haider
(checkmol) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Michael addition on conjugated systems
with electron withdrawing group OR AN2 >> Michael addition on conjugated
systems with electron withdrawing group >> Thiadiazoledioxide
derivatives OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated
carbonyl compounds OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes
OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation >>
Dicarbonyl compounds OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation OR AN2 >> Schiff base formation by aldehyde
formed after metabolic activation >> Geminal Polyhaloalkane Derivatives
OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base
formation for aldehydes >> Geminal Polyhaloalkane Derivatives 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 Michael addition OR Michael addition >>
Quinone type compounds OR Michael addition >> Quinone type compounds >>
Quinone methides OR Non-covalent interaction OR Non-covalent interaction
>> DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
Quinones 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)
>> Quinones OR Radical >> ROS formation after GSH depletion 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 Derivatives OR SN1 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN2
OR SN2 >> Acylation involving a leaving group OR SN2 >> Acylation
involving a leaving group >> Geminal Polyhaloalkane Derivatives 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 OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines 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 Derivatives OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Monohaloalkanes 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 after carbenium ion
formation OR SN2 >> Nucleophilic substitution after carbenium ion
formation >> Monohaloalkanes 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 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.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Furans OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> 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 ketones OR Schiff base formers OR Schiff base formers >>
Direct Acting Schiff Base Formers OR Schiff base formers >> Direct
Acting Schiff Base Formers >> Alpha-beta-dicarbonyl 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 >> Secondary aromatic amine OR SN2 OR SN2 >>
Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of Aliphatic
Alkenes >> Halogenated polarised alkenes 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: "j"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as 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: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ring
opening acylation OR Acylation >> Ring opening acylation >>
Cyclopropenones OR 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 >> alpha,beta-Carbonyl compounds with polarized double
bonds OR Michael Addition >> Michael addition on conjugated systems
with electron withdrawing group >> Cyanoalkenes OR Michael Addition >>
Polarised Alkenes OR Michael Addition >> Polarised Alkenes >> Polarised
Alkene - alkenyl pyridines, pyrazines, pyrimidines or triazines 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 OR SN2 OR SN2 >> Interchange reaction with sulphur
containing compounds OR SN2 >> Interchange reaction with sulphur
containing compounds >> Thiols and disulfide compounds by Protein
binding by OASIS v1.3
Domain
logical expression index: "n"
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
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNS Surface Tension > 62 mN/m
OR Group All log Kow > 9 OR Group All Melting Point > 200 C OR Group C
Aqueous Solubility < 0.0001 g/L OR Group C Melting Point > 55 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
CHal Molecular Weight > 370 g/mol OR Group CN Aqueous Solubility < 0.1
g/L OR Group CN log Kow > 4.5 OR Group CN Molecular Weight > 290 g/mol
OR Group CN Vapour Pressure < 0.001 Pa OR Group CNS Melting Point > 50 C
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
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: "q"
Referential
boundary: The
target chemical should be classified as Ethylenglycolethers OR Ketones
by Skin irritation/corrosion Inclusion rules by BfR
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"
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: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Metalloids Si,Ge OR
Group 15 - Phosphorus P OR Group 17 - Halogens Br OR Group 17 - Halogens
Cl OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At by
Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic/Alicyclic hydrocarbons (Alpha
2u-globulin nephropathy) Rank C OR Aromatic hydrocarbons (Liver enzyme
induction) Rank C OR Chlorphentermine (Hepatotoxicity) Alert OR
Perhexiline (Hepatotoxicity) Alert OR Tamoxifen (Hepatotoxicity) Alert
by Repeated dose (HESS)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as No alert found by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as 1,3-dialkoxy-benzene OR
alpha,beta-unsaturated aliphatic alkoxy group OR
H-acceptor-path3-H-acceptor OR Oxolane by in vivo mutagenicity
(Micronucleus) alerts by ISS
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aliphatic monoalcohols by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.49
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.73
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, 1-methoxy-2-methylbenzene (578-58-5) has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig and human for target chemical 1-methoxy-2-methylbenzene(578-58-5)and its structurally similar read across substances2-methoxynaphthalene (93-04-9)and1 Methoxy 4 methylbenzene (104-93-8) the predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.
The skin sensitization potential of 1-methoxy-2-methylbenzene (578-58-5)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-methoxy-2-methylbenzene(578-58-5)was predicted to be not sensitizing to the skin of guinea pig.
Prediction done using the Danish (Q) SAR Database, the skin sensitization was estimated to be negative on guinea pig and human for estimated 1-methoxy-2-methylbenzene(578-58-5)Using Battery algorithm model of Danish QSAR, Allergic Contact Dermatitis for 1-methoxy-2-methylbenzene(578-58-5) estimated to be not sensitizing when applied to human and guinea pig skin.
The experimental study conducted by D.L.J. Opdyke(Food and Cosmetics Toxicology. Vol. 13, Pg. 885, 1975)to evaluate the skin sensitizing potential of 2-methoxynaphthalene (93-04-9) in human. In skin sensitization study, 26 volunteers were tested by maximization test at a concentration of 4% in petrolatum. No skin sensitization reaction was observed in treated volunteer.Therefore, the 2-methoxynaphthalene (93-04-9) was considered to be not sensitizing to humans.
Supported by experimental study conducted by D.L.J. Opdyke(Food and Cosmetics Toxicology. Vol. 12, Pg. 393, 1974) to evaluate the skin sensitizing potential of read across substance 1 Methoxy 4 methylbenzene (104-93-8) in human. In skin sensitization study, 25 volunteers were tested by maximization test at a concentration of 2% in petrolatum. No skin sensitization reaction was observed in treated volunteer.Therefore, the 1 Methoxy 4 methylbenzene (104-93-8) was considered to be not sensitizing to humans.
Thus based on the above predictions on 1-methoxy-2-methylbenzene (578-58-5) as well as its read across and applying weight of evidence, it can be concluded that 1-methoxy-2-methylbenzene (578-58-5) is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, 1-methoxy-2-methylbenzene (578-58-5) can be considered as not classified for skin sensitization.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above studies with the criteria of CLP regulation, 1-methoxy-2-methylbenzene (578-58-5) can be considered as not classified for skin sensitization.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.