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EC number: 208-395-3 | CAS number: 526-75-0
- 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 2,3-dimethylphenol (526-75-0 ) was estimated by SSS (QSAR)using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 2,3-dimethylphenol (526-75-0 ) was predicted to be non sensitizing to the skin of male guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3.
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- Not specified.
- Specific details on test material used for the study:
- - Name of test material (as cited in study report):2,3-Dimethylphenol
- Molecular formula (if other than submission substance):C8H10O
- Molecular weight (if other than submission substance):122.166 g/mole
- Substance type:Organic
- Physical state:Solid - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- male
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Weight at study initiation: approximately 400 g - Route:
- intradermal
- Vehicle:
- physiological saline
- Concentration / amount:
- 0.1%
- Day(s)/duration:
- 3weeks
- Route:
- intradermal
- Vehicle:
- physiological saline
- Concentration / amount:
- 0.1%
- Day(s)/duration:
- 48 hour
- No. of animals per dose:
- No data available.
- Details on study design:
- Induction:
A solution of 0.1% test substance in physiological saline was prepared using sodium hydroxide to solubilize the ester when necessary. 100 µL of this solution was injected intracutaneously into the backs and upper flanks of male guinea pigs at intervals of 3 times weekly (resulting in 10 injections).
Challenge:
2 weeks after the 10th injection a challenge injection of a freshly prepared solution of the test substance was made in the area adjacent to the site of the sensitising injection. The guinea pigs were closely observed for a reaction during the next 48 hours. - Challenge controls:
- No data available.
- Positive control substance(s):
- not specified
- Reading:
- other: challenge
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- 0.1%
- No. with + reactions:
- 0
- Clinical observations:
- No allergic response in any case were observed.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Non sensitizer
- Conclusions:
- The skin sensitization potential of 2,3-dimethylphenol (526-75-0 ) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 2,3-dimethylphenol (526-75-0 ) was predicted to be non sensitizing to the skin of male guinea pig.
- Executive summary:
The skin sensitization potential of 2,3-dimethylphenol (526-75-0 ) was estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 2,3-dimethylphenol (526-75-0 ) was predicted to be non sensitizing to the skin of male guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "S M W N"
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 ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
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 Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Coumarins OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain 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) >> Coumarins OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation >> Single-Ring Substituted Primary Aromatic Amines OR SN2 OR
SN2 >> Direct acting epoxides formed after metabolic activation OR SN2
>> Direct acting epoxides formed after metabolic activation >> Coumarins
by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
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: "i"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds by DPRA
Cysteine peptide depletion
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Weak binder, OH 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, NH2 group OR Strong
binder, OH group OR Very strong binder, OH group OR Weak binder, NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Pro-Michael Addition OR
Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition
>> Pro-quinone and related >> Hydroquinones OR Pro-Michael Addition >>
Pro-quinone-methide OR Pro-Michael Addition >> Pro-quinone-methide >>
4-Allylphenols by Respiratory sensitisation
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
AND Group C Melting Point > 55 C by Skin irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group All Melting Point > 200 C
OR Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Phenols by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aldehydes by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as m,p - Cresols by OECD HPV
Chemical Categories
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.87
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, 2,3-dimethylphenol (526-75-0 )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 for target chemical 2,3-dimethylphenol (526-75-0 ) and its structurally similar read across substancesMethyl salicylate (119-36-8) and study based on in vivo experiments in mouse for its structurally similar read across substances2,3,5-trimethylphenol (697-82-5 ).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.
The skin sensitization potential of 2,3-dimethylphenol (526-75-0 ) was estimated by SSS (QSAR)using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 2,3-dimethylphenol (526-75-0 ) was predicted to be non sensitizing to the skin of male guinea pig.
Supported by experimental study conducted by A. Lapczynski et al.(Food and Chemical Toxicology ,2007) to evaluate the skin sensitizing potential of read across substance Methyl salicylate (119-36-8)in guinea pigs .Skin sensitization test for Methyl Salicylate (119-36-8) was observed in Dunkin–Hartley albino guinea pigs by Guinea pig maximisation test. Group of 10 Dunkin–Hartley albino guinea pigs were used for the test. The test animals received 6 intradermal injections of 2.5% methyl salicylate in 0.01% DOBS and Freund’s complete adjuvant in the shoulder region. Six to eight days later a 48-h occluded patch with 100% methyl Salicylate was applied to the same sites. Control animals received the vehicle alone. After Twelve to 14 days of induction, test and control animals were challenged on clipped and shaved flank with 10% methyl Salicylate in acetone/polyethylene glycol 400 (70:30) with a 24 h occluded patch. Challenge sites were read 24 h later. No skin sensitization reactions were observed. Therefore Methyl Salicylate (119-36-8) was considered to be non sensitizing to guinea pigs by Guinea pig maximisation test.
It is further supported by experimental study conducted by Tetsuo Yamano et al.(Toxicology ,2007) to evaluate the skin sensitizing potential of target substance2,3,5-trimethylphenol (697-82-5 )in mouse by LLNA mode . LLNA test was conducted on male BALB/CA mice for 2,3,5 trimethylphenols (697-82-5) . On 3 consecutive days the groups of 3 mice were exposed to at 25 µl of 1M of chemical. Acetone/ olive oil, 4:1 were used as a vehicle. Three or five days after the last application, a pair of auricular lymph nodes (LNs) from each mouse was excised for the LLNA. A stimulation index was calculated as the ratio of the BrdU amount in the lymph nodes of chemical-treated mice to that of vehicle-treated mice. Stimulation index variation was observed as 0 for the test chemical.From experiment it was concluded that the 2, 3,5Trimethylphenol (697-82-5) was considered to be non-sensitizing in mice LLNA assay.
Thus based on the above predictions on 2,3-dimethylphenol (526-75-0) as well as its read across and applying weight of evidence, it can be concluded that2,3-dimethylphenol is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, 2,3-dimethylphenol (526-75-0 ) 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 annotations with the criteria of CLP regulation, 2,3-dimethylphenol (526-75-0 ) can be considered as not classified for skin sensitization.
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