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Registration Dossier
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EC number: 209-426-3 | CAS number: 578-58-5
Endpoint summary
Administrative data
Description of key information
Acute oral toxicity
LD50 was estimated to be 1363.40mg/kg bw, when male and female wistar rats were exposed with 1-methoxy-2-methylbenzene (578-58-5) orally.
Acute dermal toxicity
LD50 was estimated to be 3219 mg/kg bw.When male New Zealand White rabbits were exposed with 1-methoxy-2-methylbenzene (578-58-5) by dermal application.
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 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
- Test type:
- standard acute method
- Limit test:
- no
- 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:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 1363.40mg/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:
- 1 363.4 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 4 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 1363.40mg/kg bw, when male and female wistar rats were exposed with 1-methoxy-2-methylbenzene (578-58-5) orally.
- 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 1-methoxy-2-methylbenzene(578-58-5),LD50 was estimated to be 1363.40mg/kg bw, when male and female wistar ratswereexposed with 1-methoxy-2-methylbenzene(578-58-5)orally.
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" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and "z" )
)
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
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide 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 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 ketones
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 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting
Epoxides and related >> Epoxides OR SN2 >> Episulfonium Ion Formation OR
SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkanes 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: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - aldehydes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - ketones OR Michael addition >> Polarised Alkenes
>> Polarised alkene - pyridines OR Schiff Base Formers OR Schiff Base
Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers >>
Direct Acting Schiff Base Formers >> 1-3-Dicarbonyls OR Schiff Base
Formers >> Direct Acting Schiff Base Formers >> Mono-carbonyls OR SNAr
OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic
aromatic substitution >> Activated halo-benzenes by Protein binding by
OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Aromatic
compound AND Ether by Organic functional groups, Norbert Haider
(checkmol) ONLY
Domain
logical expression index: "n"
Similarity
boundary:Target:
Cc1ccccc1OC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Aromatic hydrocarbons (Liver enzyme induction) Rank C OR
Tamoxifen (Hepatotoxicity) Alert OR Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as AN2 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 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 v1.1
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 H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.35
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.44
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 1 363.4 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (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 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
- Test type:
- other: not specified
- Limit test:
- no
- 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:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Vehicle:
- not specified
- Details on dermal exposure:
- No data available
- Duration of exposure:
- No data available
- Doses:
- 3219mg/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
- Dose descriptor:
- LD50
- Effect level:
- 3 219 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:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 3219 mg/kg bw.When male New Zealand White rabbits were exposed with 1-methoxy-2-methylbenzene (578-58-5) by dermal application.
- 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 1-methoxy-2-methylbenzene(578-58-5). LD50 was estimated to be 3219 mg/kg bw.When male New Zealand White rabbits were exposed with 1-methoxy-2-methylbenzene (578-58-5)by dermal application.
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" 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 ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and (
not "u")
)
)
and "v" )
and ("w"
and (
not "x")
)
)
and "y" )
and ("z"
and "aa" )
)
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 >> 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 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 Michael addition OR Michael
addition >> Quinone type compounds OR Michael addition >> Quinone type
compounds >> Quinone methides OR Radical OR Radical >> Radical mechanism
via ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Geminal Polyhaloalkane Derivatives 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 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 >>
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
>> 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 after thiol (glutathione) conjugation OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation >>
Geminal Polyhaloalkane Derivatives 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 to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes 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 >>
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: "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 Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure 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 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 >> Polarised Alkenes OR
Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl
pyridines, pyrazines, pyrimidines or triazines 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 No superfragment by
Superfragments ONLY
Domain
logical expression index: "o"
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: "p"
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
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 CN
Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Ethylenglycolethers OR Ketones
by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "v"
Similarity
boundary:Target:
Cc1ccccc1OC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aliphatic/Alicyclic hydrocarbons
(Alpha 2u-globulin nephropathy) Rank C OR Perhexiline (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Aromatic
compound AND Ether by Organic functional groups, Norbert Haider
(checkmol) ONLY
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.47
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.44
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 219 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Additional information
Acute oral toxicity
In different studies, 1-methoxy-2-methylbenzene (578-58-5),has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 1-methoxy-2-methylbenzene (578-58-5),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 1-methoxy-2-methylbenzene (578-58-5), LD50 was estimated to be 1363.40mg/kg bw, when male and female wistar rats were exposed with 1-methoxy-2-methylbenzene(578-58-5)orally.
Also it is further supported by experimental study by D.L.J. Opdyke(Food and Cosmetics Toxicology. Vol. 12, Pg. 393, 1974)on structurally similar read across substance1 Methoxy 4 methylbenzene (104-93-8),Acute oral toxicity study was done in rat using1 Methoxy 4 methylbenzene (104-93-8). 50% mortality was observed at dose 1920mg/kg bw. Hence LD50 value was considered to be 1920mg/kg bw. When rats were treated with1 Methoxy 4 methylbenzene (104-93-8) orally.
Also it is further supported by experimental study given byU.S. National Library of Medicine(ChemID plus A TOXNET DATABASE.2017)on structurally similar read across substanceethyl Mephenesin (59-47-2),In acute oral toxicity study, mice were treated with Mephenesin (59-47-2)orally. 50% mortality was observed in treated ratat720mg/kg bw. Therefore, LD50 was considered to be720 mg/kg bw, when mouse were treated with Mephenesin (59-47-2) orally.
Thus, based on the above studies and predictions on 1-methoxy-2-methylbenzene (578-58-5) and its read across substances, it can be concluded that LD50 value is 1363.40mg/kg bw. Thus, comparing this value with the criteria of CLP 1-methoxy-2-methylbenzene (578-58-5) can be “Category IV” for acute oral toxicity.
Acute dermal toxicity
In different studies, 1-methoxy-2-methylbenzene (578-58-5) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits for 1-methoxy-2-methylbenzene (578-58-5).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 1-methoxy-2-methylbenzene (578-58-5). LD50 was estimated to be 3219 mg/kg bw.When male New Zealand White rabbits were exposed with 1-methoxy-2-methylbenzene (578-58-5) by dermal application.
Also these results are further supported by the experimental study conducted in an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) for the structurally similar read across substance Methyl 2-naphthyl ether (93-04-9), Acute dermal Toxicity Study of Methyl 2-naphthyl ether in Rats was performed as per OECD No. 402. Five male and five female healthy young adult rats were randomly selected and used for conducting acute dermal toxicity study. Rats free from injury and irritation of skin were selected for the study. Twenty four hours prior to dermal application of test item, approximately 10% of body surface area of each rat was clipped. A limit dose of 2000 mg/ kg body weight of test item moistened with 0.2 ml distilled water was applied by single dermal application and observed for 14 days after treatment.
On test day 0, an amount of test item moistened with 0.2 ml distilled water was applied directly on the intact skin of clipped area of rats; the porous gauze dressing was put on to the intact skin of clipped area. This porous gauze dressing was covered with a non-irritating tape. After the 24-hour application period, the dressings were removed and the skin was gently wiped with distilled water. The skin reactions were assessed. All the animals were observed for mortality, clinical signs, body weight and gross pathology. No mortality was observed in any animal, normal clinical signs were observed. Mean body weight of male and female was observed with increase on day 7 and 14, as compared to day 0. No pathological abnormalities were observed. Thus the acute dermal LD50 value was considered to be >2000 mg/kg bw. When male and female wistar rats were treated with Methyl 2-naphthyl ether (93-04-9) orally.
Also it is further supported by experimental study by D.L.J. Opdyke(Food and Cosmetics Toxicology. Vol. 12, Pg. 393, 1974)on structurally similar read across substance1 Methoxy 4 methylbenzene (104-93-8),Acute dermal toxicity study was done in rabbit using1 Methoxy 4 methylbenzene (104-93-8.No mortality was observed at dose 5000 mg/kg bw. Hence the LD50 value was considered to be >5000mg/kg bw. When rabbits were treated with1 Methoxy 4 methylbenzene (104-93-8) by dermal application.
Thus, based on the above studies and predictions on 1-methoxy-2-methylbenzene (578-58-5)and its read across substances, it can be concluded that LD50 value is 3219 mg/kg bw. Thus,comparing this value with the criteria of CLP 1-methoxy-2-methylbenzene (578-58-5) can be “Not classified” for acute dermal toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP 1-methoxy-2-methylbenzene (578-58-5) can beclassified as “Category IV” for acute oral toxicity and “Not classified” for acute dermal toxicity.
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