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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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 version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- 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) - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 131.91 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic algae predicted for 1-methoxy-2-methylbenzene (CAS: 578-58-5). Effect concentration i.e EC50 value estimated to be 131.91 mg/l for Pseudokirchneriella subcapitata for 48 hrs duration. It can be concluded that the 1-methoxy-2-methylbenzene (CAS: 578-58-5) IS likely to be not toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic algae predicted for 1-methoxy-2-methylbenzene (CAS: 578-58-5). Effect concentration i.e EC50 value estimated to be 131.91 mg/l for Pseudokirchneriella subcapitata for 48 hrs duration. It can be concluded that the 1-methoxy-2-methylbenzene (CAS: 578-58-5) IS likely to be not toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and "w" )
and "x" )
and "y" )
and "z" )
and "aa" )
and "ab" )
and "ac" )
and "ad" )
and "ae" )
and ("af"
and "ag" )
)
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 >> 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 Radical 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 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 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 >> 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 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 Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Hydroquinones 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 Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Class 1 (narcosis or baseline
toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)
ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Neutral Organics by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines OR Not Related
to an Existing ECOSAR Class OR Oxetanes OR Surfactants-Anionic OR
Vinyl/Allyl Ethers OR Vinyl/Allyl Halides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Basesurface narcotics by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as 4-Alkylchlorobenzenes OR
Alkylcyclohexanols OR Multi Cyclic Hydrocarbons by rtER Expert System
ver.1 - USEPA
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 Non-Metals by Groups of elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of 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 Ethyleneglycol alkylethers (Hemolytic
anemia) Rank A OR Valproic acid (Hepatotoxicity) Alert by Repeated dose
(HESS)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aryl AND Ether
by Organic Functional groups ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aryl AND Ether
by Organic Functional groups ONLY
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aryl AND Ether
by Organic Functional groups ONLY
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aryl AND Ether
by Organic Functional groups ONLY
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aryl AND Ether
by Organic Functional groups ONLY
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Ether AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Ether AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "ad"
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: "ae"
Similarity
boundary:Target:
Cc1ccccc1OC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "af"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.768
Domain
logical expression index: "ag"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.01
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic algae predicted for 1-methoxy-2-methylbenzene (CAS: 578-58-5). Effect concentration i.e EC50 value estimated to be 131.91 mg/l for Pseudokirchneriella subcapitata for 48 hrs duration. It can be concluded that the 1-methoxy-2-methylbenzene (CAS: 578-58-5) IS likely to be not toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 131.91 mg/L
Additional information
Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the 1-methoxy-2-methylbenzene (CAS: 578-58-5) toxicity towards aquatic algae is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic algae predicted for 1-methoxy-2-methylbenzene (CAS: 578-58-5). Effect concentration i.e EC50 value estimated to be 131.91 mg/l for Pseudokirchneriella subcapitata for 48 hrs duration. It can be concluded that the 1-methoxy-2-methylbenzene (CAS: 578-58-5) IS likely to be not toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across 2-methylpropan-1-ol(CAS: 78-83-1) from publicationWater Research 1990, suggests that In the Scenedesmus cell multiplication inhibition test, hazardous substances were examined to determine the effect concentrations (EC). The tests were conducted in accordance with the test procedure DIN 38 412, Part 9 (draft standard). The green alga Scenedesmus subspicatus CHODAT was cultivated as the test organism. Decreasing trend of Population changes effect were measured. The Effective concentration EC50 to 50% of Scenedesmus subspicatus is 230 mg/l. It can be concluded that the 2-methylpropan-1-ol is not toxic to the aquatic ALGAE .
Similar experimental study of another structurally similar read acrossHexan-1-ol (CAS: 111-27-3) from publicationSAR and QSAR in Environmental Research 1980,indicates that the Toxicity to aquatic algae and cyanobacteria test was carried out for 2 mins to study the effects of Hexan-1-ol in aquatic algae. The conductivity of samples 1 and 2 was measured and used to derive an ion retention health index. This index reflects the proportion of the total leechable ions present in the thallus which were retained after exposure to distilled water for 2 mins. The effective concentration EC50 TO 50% of Enteromorpha intestinalis in 2 mins is 400 mg/l. It can be concluded from the value that the Hexan-1-ol is not toxic to the aquatic algae.
Thus based on the effect concentrations which is in the range 131.91 mg/l to 400 mg/l give the conclusion that test substance 1-methoxy-2-methylbenzene (CAS: 578-58-5) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria.
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