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EC number: 211-806-9 | CAS number: 697-82-5
- 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
LD50 was estimated to be 2582 mg/kg bw when Gassner male and female rats were orally exposed with 2,3,5-trimethylphenol
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:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 401 (Acute Oral Toxicity)
- 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 test material (as cited in study report): 2, 3, 5-Trimethylphenol
- Molecular formula: C9H12O
-Molecular weight: 136.193 g/mol
- Smiles notation: c1(c(cc(C)cc1O)C)C
- InChl : 1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
- Substance type: Organic
- Physical state: Solid - Species:
- rat
- Strain:
- other: Gassner
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- other: aqueous Traganth
- Details on oral exposure:
- No data available
- Doses:
- 2582 mg/kg bw
- No. of animals per sex per dose:
- 10 male, 10 female
- 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:
- 2 582 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 2582 mg/kg bw when Gassner male and female rats were orally exposed with 2,3,5-trimethylphenol.
- 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 2,3,5-trimethylphenol. The LD50 was estimated to be 2582 mg/kg bw when Gassner male and female rats were orally exposed with 2,3,5-trimethylphenol.
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 (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aryl AND Phenol
by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Overlapping
groups AND Phenol by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic
Carbon [-CH3] AND Aromatic Carbon [C] AND Hydroxy, aromatic attach [-OH]
AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-]
by Organic functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Hydroxy
compound AND Phenol by Organic functional groups, Norbert Haider
(checkmol)
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 >> Quinoneimines OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary
Aromatic Amines 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 OR Radical >> Radical
mechanism by ROS formation >> Polynitroarenes OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitro
Azoarenes OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups OR Radical
>> Radical mechanism via ROS formation (indirect) >> Nitrophenols,
Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR Radical >> ROS formation after GSH depletion
(indirect) OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR SN1 OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitroaniline
Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitroarenes with Other Active Groups OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Polynitroarenes OR SN2 OR SN2 >> Alkylation, direct acting epoxides and
related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> DNA alkylation
OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and
Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom
OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> SN2 at an activated carbon atom OR SN2
>> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2 >>
SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by
DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals AND Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Alkyl phenols by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR 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 >> Polarised Alkenes-Michael addition
OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha,
beta- unsaturated esters OR No alert found OR SN1 OR SN1 >> Carbenium
Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1
>> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic
tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium
Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >>
Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas
OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides by Protein binding
by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Phenol Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Halogenated Aromatic Hydrocarbon
Type Compounds by Oncologic Primary Classification
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential AND Toluene and small alkyl toluene
derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "q"
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: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.53
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.97
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 582 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, 2,3,5-trimethylphenol 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 2,3,5-trimethylphenol along with the study available on structurally similar read across substance 2,4,6-trimethylphenol (527-60-6) and 2,3-dimethylphenol (526-75-0). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 2,3,5-trimethylphenol. The LD50 was estimated to be 2582 mg/kg bw when Gassner male and female rats were orally exposed with 2,3,5-trimethylphenol.
In another experimental study given United States Environmental Protection Agency (High Production Volume Information System (HPVIS)| OPPT | US EPA) on structurally similar read across substance2,4,6-trimethylphenol (527-60-6), rattus norvegicus male and female rats were treated with Phenol, 2,4,6-trimethyl- in the concentration of 2000 mg/kg bw orally by gavage and observed for 14 days. No mortality was observed in treated male and female rat. Piloerection was observed in all test animals for the first day of the study. All signs of piloerection were resolved by Day 3 of the study in all but one animal, which was resolved by Day 4 of the study. No unusual clinical observations were observed for the rest of the study. All animals gained weight during the 14-day post-dose observation period. No unusual lesions were observed in treated male and female rat. Therefore, LD50 was estimated to > 2000 mg/kg bw when rattus norvegicus male and female rats were treated with Phenol, 2,4,6-trimethyl-orally by gavage.
Also it is further supported by experimental study given by EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF) (EFSA Journal 2011; 9(5):1990) on structurally similar read across substance 2,3-dimethylphenol (CAS no 526-75-0), rats were treated with 2,3-dimethylphenol in the concentration of 5000 mg/kg bw. More than 50 % mortality was observed in rats at 5000 mg/kg bw. Therefore, LD50 was considered to be < 5000 mg/kg bw when rats were treated with 2,3-dimethylphenol orally by gavage.
Thus, based on the above studies and predictions on 2,3,5-trimethylphenol 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, 2,3,5-trimethylphenol can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on 2,3,5-trimethylphenol 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, 2,3,5-trimethylphenol can be “Not classified” for acute oral toxicity.
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