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EC number: 204-376-9 | CAS number: 120-20-7
- 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
Skin irritation
The dermal irritation potential of target chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) was assessedin various experimental studies which were conducted on rabbits and guinea pigs for target chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) and its functionally similar read across substancesAnisic alcohol (CAS No: 105-13-5)andveratrole (CAS No: 91-16-7). The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) is able to cause severe skin irritation and thus considered as irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category“Category 2”.
Eye irritation
An ocular irritation potential of target chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) was assessedin various experimental studies which were conducted on rabbits for target chemical2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) and its functionally similar read across substances2-Methoxybenzyl alcohol (CAS no: 612-16-8) and 4-MethoxyphenyIacetic Acid (MPAA) (CAS No: 104-01-8). The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) is able to cause severe eye damage and thus can be considered as irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category“Category 2”.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: 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 from OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material (IUPAC name): 2-(3,4-dimethoxyphenyl)ethan-1-amine
- Common name: 3,4-dimethoxyphenethylamine
- Molecular weight: 181.2335 g/mole
- Molecular formula: C10H15NO2
- Smiles: COc1ccc(CCN)cc1OC
- Inchl: 1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 72 hours
- Number of animals:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not fully reversible within:
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- skin irritation was observed.
- Interpretation of results:
- Category 2 (irritant) based on GHS criteria
- Conclusions:
- The chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) was estimated to be highly irritating to the skin of rabbits. Based on the estimated results, 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) can be considered to be severely irritating to skin.
- Executive summary:
The dermal irritation potential of 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor. The chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) was estimated to be highly irritating to the skin of rabbits. Based on the estimated results, 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) can be considered to be severely irritating to skin and can be classified under the category “Category 2”as per CLP regulation.
Reference
Estimation
method: Takes 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 "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and ("u"
and (
not "v")
)
)
and "w" )
and "x" )
and "y" )
and "z" )
and "aa" )
and ("ab"
and "ac" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "c"
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 >> Hydroquinones by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Narcotic Amine by Acute aquatic
toxicity MOA by OASIS
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
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 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters 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 reactive oxygen species OR Radical
>> Generation of reactive oxygen species >> Thiols OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> N-Hydroxylamines 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 SN1 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 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 >> N-Hydroxylamines 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 >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters 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 cyclization OR SN2 >> Alkylation, direct
acting epoxides and related after cyclization >> Nitrogen Mustards OR
SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2
>> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Sulfonates and Sulfates OR SN2 >> Nucleophilic substitution at sp3
Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Specific Acetate Esters OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2
at sp3-carbon atom >> Alpha-Haloethers 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 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, NH2 group OR
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 Weak binder, NH2 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 OASIS v1.3 ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Moderately reactive (GSH) OR
Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) by Protein binding
potency
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CNHal Lipid
Solubility < 400 g/kg OR Group All Aqueous Solubility < 0.000005 g/L OR
Group All Aqueous Solubility < 0.00002 g/L OR Group All log Kow < -3.1
OR Group All Melting Point > 200 C OR Group C Melting Point > 55 C OR
Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group
CN Molecular Weight > 290 g/mol OR Group CNHal log Kow > 3.8 OR Group
CNS Aqueous Solubility < 0.006 g/l OR Group CNS log Kow > 1.5 OR Group
CNS Melting Point > 200 C OR Group CNS Melting Point > 50 C by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR Group CN Vapour Pressure < 0.001 Pa by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "t"
Similarity
boundary:Target:
COc1ccc(CCN)cc1OC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
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 Aliphatic amines (Mucous
membrane irritation) Rank C OR Oximes (Hemolytic anemia with
methemoglobinemia) Rank B by Repeated dose (HESS)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Primary aliphatic amine AND Primary
amine by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Primary aliphatic amine AND Primary
amine by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Primary aliphatic amine AND Primary
amine by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, primary AND
Aryl AND Ether by Organic Functional groups ONLY
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, primary AND
Aryl AND Ether by Organic Functional groups ONLY
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.148
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.45
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: 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 from OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material (IUPAC name): 2-(3,4-dimethoxyphenyl)ethan-1-amine
- Common name: 3,4-dimethoxyphenethylamine
- Molecular weight: 181.2335 g/mole
- Molecular formula: C10H15NO2
- Smiles: COc1ccc(CCN)cc1OC
- Inchl: 1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- single application
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- No data available
- Number of animals or in vitro replicates:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not fully reversible within:
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- severe eye irritation was observed in treated rabbits.
- Interpretation of results:
- Category 2 (irritating to eyes) based on GHS criteria
- Conclusions:
- The chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) was estimated to be severely irritating to the eyes of rabbits.Based on the estimated results, 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) can be considered to be irritating to eyes and can be classified under the category “Category 2” as per CLP regulation.
- Executive summary:
The ocular irritation potential of 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7)was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor. The chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7)was estimated to be severely irritating to the eyes of rabbits. Based on the estimated results, 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7)can be considered to be irritating to eyes and can be classified under the category“Category 2”as per CLP regulation.
Reference
Estimation
method: Takes 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 "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and "v" )
and ("w"
and (
not "x")
)
)
and ("y"
and "z" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "c"
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 >> Hydroquinones by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Narcotic Amine by Acute aquatic
toxicity MOA by OASIS
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
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 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters 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 reactive oxygen species OR Radical
>> Generation of reactive oxygen species >> Thiols OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> N-Hydroxylamines 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 SN1 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 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 >>
N-Hydroxylamines OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation 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 SN2 OR SN2
>> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >>
Alkylation, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2
at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers
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 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, NH2 group OR
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 Weak binder, NH2 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 OASIS v1.3 ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CNHal Lipid
Solubility < 400 g/kg OR Group All Aqueous Solubility < 0.000005 g/L OR
Group All Aqueous Solubility < 0.00002 g/L OR Group All log Kow < -3.1
OR Group All Melting Point > 200 C OR Group C Melting Point > 55 C OR
Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group
CN Molecular Weight > 290 g/mol OR Group CNHal Aqueous Solubility <
0.004 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log
Kow > 3.8 OR Group CNS Aqueous Solubility < 0.006 g/l OR Group CNS log
Kow > 1.5 OR Group CNS Melting Point > 200 C OR Group CNS Melting Point
> 50 C by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Derivatives of alpha amino
benzene by Eye irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR Group CN Vapour Pressure < 0.001 Pa by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "r"
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: "s"
Referential
boundary: The
target chemical should be classified as Tertiary aliphatic amine by Skin
irritation/corrosion Inclusion rules by BfR
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 Metalloids by Groups of elements
Domain
logical expression index: "v"
Similarity
boundary:Target:
COc1ccc(CCN)cc1OC
Threshold=30%,
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 Oximes (Hemolytic anemia with
methemoglobinemia) Rank B by Repeated dose (HESS)
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.399
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.89
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studieshas been investigated for the test chemical2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits and guinea pigs for target chemical2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) and its functionally similar read across substancesAnisic alcohol (CAS No: 105-13-5)andveratrole (CAS No: 91-16-7).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemical2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) .The chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) is estimated to be irritating to skin of rabbits.
The Sustainability Support Service (Europe) AB with access rights from Givaudan UK Ltd. (1978) conducted a skin irritation study of read across chemical Anisic alcohol (CAS No: 105-13-5) in guinea pigs via Open Epicutaneous test (OET) that supported the above mentioned results of target chemical. The 0.025ml of chemical was applied at different concentrations (60, 30, 10 and 3 %) to an area measuring 2cm2previously marked with a circular stamp on the clipped flanks in of 6 to 8 animals under non-occlusive condition. Skin reactions were evaluated after 24 hours of application and on day 7, 14 and 21. A single application of Anisyl alcohol (4-methoxybenzyl alcohol) 3% in acetone is well tolerated. Repeated applications cause very slight skin irritation only. The highest concentration of the preparation used for this treatment was 60%. Hence the chemical 4-methoxybenzyl alcohol / Anisic alcohol (CAS No: 105-13-5) was considered as irritating to the skin on guinea pigs.
The above results were further supported by dermal irritation study of read across chemical veratrole (CAS No: 91-16-7) reported by S Gangolli (The dictionary of substances and their effects second edition 1999) which was conducted on guinea pigs. When veratrole (CAS No: 91-16-7) was applied dermally on guinea pigs at a dose of 40% in olive oil, slight to moderate irritation was observed. Hence the chemical veratrole (CAS No: 91-16-7) was considered as irritating to the skin of guinea pigs.
Thus based on the available data for the target as well as read across substances and applying the weight of evidence approach,it can be concluded thatchemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) is able to cause severe skin irritation and considered as irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Category 2”.
Eye irritation:
In different studies,the test chemical2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) has been investigated for potential for ocular irritationto a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemical2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) its functionally similar read across substances2-Methoxybenzyl alcohol (CAS no: 612-16-8) and 4-MethoxyphenyIacetic Acid (MPAA) (CAS No: 104-01-8).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for test chemical2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7).The chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) is estimated to be severely irritating to eye of rabbits.
The D. Belsito et.al, (Food and Chemical Toxicology, Vol. 50, Pg. no. S52-S99, 2012) conducted an eye irritation study of read across chemical 2-Methoxybenzyl alcohol (CAS no: 612-16-8) on three rabbits. The chemical was installed into the eye of each subjects at a dose of 0.1ml and later observed for ocular lesions. Each treated rabbit showed definite conjunctival irritation which persisted until day 7. Hence, the chemical 2-Methoxybenzyl alcohol (CAS no: 612-16-8) was considered to be irritating to the rabbits’ eye.
The above results were further supported by the ocular irritation study reported by National Technical Information Service {National Technical Information Service, OTS0530656-1 (1991)} on read across chemical 4-methoxyphenylacetic acid in rabbits according to the Draize method. The test was conducted on New Zealand White rabbits. The test was first performed on one rabbit with 0.1gm of test substance, the treated eye showed moderate irritation, Thereafter 8 additional animals were tested and subjected to rinsing with normal saline after 30 seconds of administration .Ocular lesions were scored approx 1 hr, 1 day upto 21 days. Even 21 days after treatment, un-rinsed eyes in 5/6 treated animals displayed corneaI opacity, iritis and conjunctival irritation. The maximum mean irritation score was 71.2 (of 110 possible maximum) which occurred on day 3, the rinsed eyes showed milder effects; however, serious adverse effects persisted to day 21. 4-MethoxyphenyIacetic Acid (MPAA) was considered to be a very severe irritant to the eye of albino rabbits under the conditions of these studies causing effects which were not reversed within 21 days of treatment. Immediate washing of the eyes resulted in reduced irritation and more rapid recovery. 4-MethoxyphenyIacetic Acid (MPAA) (CAS No: 104-01-8) can be considered as irritating to the eyes.
Thus based on the available data for the target as well as read across substances and applying the weight of evidence approach,it can be concluded thatchemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) is able to cause severe eye irritation and considered as irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Category 2”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) and its functionally similar read across substanceswere observed in various studies. The results obtained from these studies indicates that the chemical 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) is likely to cause severe skin and eye irritation. Hence 2-(3,4-dimethoxyphenyl)ethan-1-amine; 3,4-dimethoxyphenethylamine (CAS No: 120-20-7) can be classified under the category “Category 2” for skin and eye as per CLP.
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