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EC number: 209-447-8 | CAS number: 579-75-9
- 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
LD50 was estimated to be 3414 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 2-methoxybenzoic acid.
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 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- acute toxic class method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of the test material: 2-methoxybenzoic acid
- IUPAC name: 2-methoxybenzoic acid
- Molecular formula: C8H8O3
- Molecular weight: 152.1482 g/mol
- Substance type: Organic - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- water
- Details on oral exposure:
- No data available
- Doses:
- 3414 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- no
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 414 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality 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:
- LD50 was estimated to be 3414 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 2-methoxybenzoic acid.
- 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 2-methoxybenzoic acid. The LD50 was estimated to be 3414 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 2-methoxybenzoic acid.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 "o" )
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and "x" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid AND
Ether by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid AND
Ether AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic
attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND
Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by
Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Aromatic
compound AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic
acid derivative AND Ether by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "e"
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: "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 >> Schiff base
formation by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> 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 Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain 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 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 SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation
>> Specific Acetate Esters 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
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 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 >> 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 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 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 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >>
Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion
formation >> 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 >> Ester
aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >>
Activated aryl esters OR Michael Addition 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 SNAr OR SNAr >> Nucleophilic aromatic substitution
on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl 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 Low (Class I) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "p"
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: "q"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Steroid derivatives OR Steroid nucleus
derived ER and AR binders OR Steroid nucleus derived ER and AR binders
>> Estradiol-like compounds (2a-1) OR Toluene and small alkyl toluene
derivatives (8a) by DART scheme v.1.0
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 Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aliphatic/Alicyclic hydrocarbons
(Alpha 2u-globulin nephropathy) Rank C OR Tamoxifen (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "u"
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: "v"
Referential
boundary: The
target chemical should be classified as Aliphatic monoalcohols by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.1
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.96
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 414 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, 2-methoxybenzoic acid has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rats for 2-methoxybenzoic acid along with the study available on structurally similar read across substance Cyclohexene (CAS no 110-83-8). 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 2-methoxybenzoic acid. The LD50 was estimated to be 3414 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 2-methoxybenzoic acid.
In another prediction done by SSS (2017) using the Danish QSAR toolbox, the acute oral toxicity was estimated for 2-methoxybenzoic acid. The LD50 was estimated to be 2200 mg/kg bw for mice and rat when orally exposed with 2-methoxybenzoic acid.
This is further supported by experimental study conducted by Espinosa et al (Journal of Ethnopharmacology 118 (2008) 448–454), antinociceptive effect of 2-methoxybenzoic acid (2-MBA) were evaluated in ICR (Mus domesticus) male mice in the concentration of 0, 1, 10, 31.6 and 100 mg/kg. Results show dose dependent increase in pain response and reduction in writhing of 10 mg/kg treated mice but not significant as compared to control. Therefore, TDLo was considered to be 10 mg/kg when male ICR (Mus domesticus) mice were exposed to 2-methoxybenzoic acid (2-MBA) orally.
Further supported by experimental study given by NTRL (NTRL, OTS0546026, 08/27/92) on structurally similar read across substance Cyclohexene (CAS no 110-83-8), Royalhart lCR male mice were treated with Cyclohexene in the concentration of 162.2, 324.4, 648.8, 1297.6 and 2595.2 mg/kg bw orally by gavage. One mice dead on day 1 of dosing at 648.8 and 2595.2 mg/kg bw. No mortality was observed in 162.2, 324.4 and 1297.6 mg/kg bw. Depression, ataxia and loss of righting reflexes were observed at 2595.2 mg/kg bw. Pale kidneys were observed in one male mice at 2595.2 mg/kg bw. Therefore, LD50 was considered to be > 2595.2 mg/kg bw when Royalhart lCR male mice were treated with Cyclohexene orally by gavage.
Thus, based on the above studies and predictions on 2-methoxybenzoic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 2-methoxybenzoic acid can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on 2-methoxybenzoic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 2-methoxybenzoic acid can be “Not classified” for acute oral toxicity.
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