Registration Dossier
Registration Dossier
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EC number: 238-339-3 | CAS number: 14367-46-5
Endpoint summary
Administrative data
Description of key information
Skin Irritation:
N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the skin of rabbits.
Eye Irritation:
N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the eyes of New Zealand White rabbits.
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 v3.4 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: N-ethyl-p-methoxy-α-methylphenethylamine
- IUPAC name: N-ethyl-1-(4-methoxyphenyl)propan-2-amine
- Molecular formula: C12H19NO
- Molecular weight: 193.2881 g/mole
- Smiles Notation: CCNC(C)Cc1ccc(OC)cc1
- InChl: 1S/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3
- Substance type: Organic
- Physical state: Liquid (Colorless to pale yellow) - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- clipped
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5ml
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 48 hours
- Number of animals:
- 6
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 48 h
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Signs of irritation observed
- Interpretation of results:
- Category 1 (corrosive) based on GHS criteria
- Conclusions:
N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the skin of rabbits.- Executive summary:
The dermal irritation potential of N-ethyl-p-methoxy-α-methylphenethylamine was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the skin of rabbits.
Based on the estimated result; N-ethyl-p-methoxy-α-methylphenethylamine can be considered corrosive to skin and can be classified under the category “Category 1” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Secondary 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 Narcotic Amine by Acute aquatic
toxicity MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
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 >> 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 Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine
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 via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> N-Hydroxylamines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> Radical mechanism via ROS formation (indirect) >> Thiols 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 nitrenium
ion formation OR SN1 >> Nucleophilic attack after nitrenium ion
formation >> N-Hydroxylamines OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> Single-Ring Substituted Primary Aromatic
Amines OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
N-Hydroxylamines OR SN2 >> Acylation >> Specific Acetate Esters 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, 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 and Sulfur
Mustards OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom
>> Haloalkanes Containing Heteroatom 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 >> 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.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
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 Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates >> Formamides OR Michael addition OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic
Ring Systems >> Thiophenes-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 >> Alkyl phenols OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> Polarised Alkenes-Michael addition OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated esters OR Schiff base formers OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal >> Ethanolamines (including
morpholine) OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal >> Ethylenediamines (including piperazine) OR Schiff base
formers >> Chemicals Activated by P450 to Mono-aldehydes OR Schiff base
formers >> Chemicals Activated by P450 to Mono-aldehydes >>
Benzylamines-Schiff base 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 >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR
SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary (unsaturated) heterocyclic amine OR
SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2
>> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >>
Mustards OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450 Mediated
Epoxidation >> Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group 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: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR AN2 OR AN2 >>
Michael type addition to activated double bond of pyrimidine bases OR
AN2 >> Michael type addition to activated double bond of pyrimidine
bases >> Pyrimidines and Purines OR AN2 >> Michael-type addition to
quinoid structures OR AN2 >> Michael-type addition to quinoid
structures >> N-Substituted Aromatic Amines OR AN2 >> Schiff base
formation with carbonyl group of pyrimidine and purine bases OR AN2 >>
Schiff base formation with carbonyl group of pyrimidine and purine bases
>> Pyrimidines and Purines OR Radical reactions OR Radical reactions >>
ROS Generation OR Radical reactions >> ROS Generation >> Sterically
Hindered Piperidine Derivatives OR SN2 OR SN2 >> Interchange reaction
with sulphur containing compounds OR SN2 >> Interchange reaction with
sulphur containing compounds >> Thiols and disulfide compounds OR SN2
>> Nucleophilic substitution on heteroarene sulfenamides OR SN2 >>
Nucleophilic substitution on heteroarene sulfenamides >> Heteroarene
sulfenamides by Protein binding by OASIS v1.4
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR (!Undefined)Group CNHal Lipid Solubility < 4 g/kg
OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR (N/A) OR Group
All Melting Point > 200 C OR Group C Melting Point > 55 C OR Group C
Vapour Pressure < 0.0001 Pa OR Group CHal Melting Point > 65 C OR Group
CN Aqueous Solubility < 0.0001 g/L OR Group CN Aqueous Solubility < 0.1
g/L OR Group CN log Kow > 4.5 OR Group CN log Kow > 5.5 OR Group CN
Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group
CN Vapour Pressure < 0.001 Pa OR Group CNHal log Kow > 3.8 OR Group CNS
log Kow < 0.5 OR Group CNS Melting Point > 120 C OR Group CNS Melting
Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.07
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.37
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (corrosive)
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 v3.4 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: N-ethyl-p-methoxy-α-methylphenethylamine
- IUPAC name: N-ethyl-1-(4-methoxyphenyl)propan-2-amine
- Molecular formula: C12H19NO
- Molecular weight: 193.2881 g/mole
- Smiles Notation: CCNC(C)Cc1ccc(OC)cc1
- InChl: 1S/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3
- Substance type: Organic
- Physical state: Liquid (Colorless to pale yellow) - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5 mL
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 8 days
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 2
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: 8 days
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Signs of irritation observed
- Interpretation of results:
- Category 1 (irreversible effects on the eye) based on GHS criteria
- Conclusions:
- N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of N-ethyl-p-methoxy-α-methylphenethylamine was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the eyes of New Zealand White rabbits.
Based on the estimated result; N-ethyl-p-methoxy-α-methylphenethylamine can be considered corrosive to the eyes and can be classified under the category “Category 1” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and ("ad"
and (
not "ae")
)
)
and ("af"
and (
not "ag")
)
)
and ("ah"
and (
not "ai")
)
)
and ("aj"
and (
not "ak")
)
)
and ("al"
and "am" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Secondary 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 Narcotic Amine by Acute aquatic
toxicity MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CNHal Lipid
Solubility < 400 g/kg OR (N/A) OR Exclusion rules not met 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 log Kow > 9 OR
Group All Melting Point > 200 C OR Group All Molecular Weight > 650
g/mol OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Aqueous
Solubility < 0.0005 g/L OR Group C Melting Point > 55 C OR Group C
Molecular Weight > 380 g/mol OR Group CHal Melting Point > 65 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 CNHal Molecular Weight > 370 g/mol OR Group CNS Aqueous
Solubility < 0.006 g/l OR Group CNS log Kow < -2 OR Group CNS log Kow >
1.5 OR Group CNS log Kow > 3.6 OR Group CNS Melting Point > 200 C OR
Group CNS Melting Point > 50 C OR Group CNS Molecular Weight > 620 g/mol
by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "g"
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: "h"
Referential
boundary: The
target chemical should be classified as Derivatives of alpha amino
benzene OR Organic phosphonic acids and their derivatives OR Organic
sulphonic salts by Eye irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acrylamide Reactive Functional
Groups OR Acrylate Reactive Functional Groups OR Aromatic Amine Type
Compounds OR C-Nitroso and Oxime Type Compounds OR Ethyleneimine
(Aziridine) Reactive Functional Groups OR Phenol Type Compounds OR
Silicone and Siloxane Type Compounds by Oncologic Primary Classification
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "m"
Similarity
boundary:Target:
CCNC(C)Cc1ccc(OC)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Secondary aliphatic amine AND Secondary
amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Anion OR Carbonyl compound by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Secondary aliphatic amine AND Secondary
amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Secondary alcohol by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Secondary aliphatic amine AND Secondary
amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Primary alcohol by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Secondary aliphatic amine AND Secondary
amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Nitrile OR N-oxide OR
Orthocarboxylic acid derivative by Organic functional groups, Norbert
Haider (checkmol)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Amine AND
Aromatic compound AND Ether AND Secondary aliphatic amine AND Secondary
amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as CO2 derivative (general) by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH-] AND Aromatic
Carbon [C] AND Benzene to CCN AND Olefinic carbon [=CH- or =C<] AND
Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Amino, aliphatic attach [-NH2]
by Organic functional groups (US EPA)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, secondary AND
Alkoxy AND Aryl AND Ether AND Overlapping groups by Organic Functional
groups (nested)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Piperazine by Organic Functional
groups (nested)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, secondary AND
Alkoxy AND Aryl AND Ether AND Overlapping groups by Organic Functional
groups (nested)
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Cycloalkane by Organic
Functional groups (nested)
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, secondary AND
Alkoxy AND Aryl AND Ether AND Overlapping groups by Organic Functional
groups (nested)
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Fused saturated heterocycles OR
Morpholine by Organic Functional groups (nested)
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, secondary AND
Alkoxy AND Aryl AND Ether AND Overlapping groups by Organic Functional
groups (nested)
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Bridged-ring heterocycles by
Organic Functional groups (nested)
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH-] AND Aromatic
Carbon [C] AND Benzene to CCN AND Olefinic carbon [=CH- or =C<] AND
Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as Oxygen, aliphatic attach [-O-]
by Organic functional groups (US EPA)
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Formaldehyde
release (abiotic) OR AN2 >> Formaldehyde release (abiotic) >>
Hexahydrotriazine Derivatives by Protein binding alerts for Chromosomal
aberration by OASIS v.1.2
Domain
logical expression index: "al"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.597
Domain
logical expression index: "am"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.48
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, N-ethyl-p-methoxy-α-methylphenethylamine has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits, guinea pigs along with predicted data for target chemical and its structurally similar read across chemicals. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The dermal irritation potential of N-ethyl-p-methoxy-α-methylphenethylamine was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the skin of rabbits.
Based on the estimated result; N-ethyl-p-methoxy-α-methylphenethylamine can be considered corrosive to skin and can be classified under the category “Category 1” as per CLP regulation.
This is supported by the dermal irritation study performed on guinea pigs to determine the degree of irritation caused by the structurally similar read across chemical. The test chemical was applied for 24 hour to the skin of 5 Hartley guinea pigs under occlusive conditions. The effects on skin were observed for 14 days.
The test chemical caused erythema, edema, necrosis, and subsequent eschar formation at the site of application. The eschars persisted throughout the 14-day observation period.
Since the effects were persistent throughout the observation period, the test chemical was considered to be corrosive to skin.
The above studies are further supported by the experimental study performed to assess the irritation potential of other structurally similar read across chemical. A total of 6 albino rabbits, undifferentiated as to sex and ranging in weight from 2890 to 4050 grams were used for this study. The animals were divided into 2 groups of 3 animals each. The dorsal skin of each rabbit was prepared for treatment by close clipping of the hair with an electric clipper. In addition, the skin of the rabbits in 1-of-the-2 groups was abraded by producing shallow incisions 3 -4 cm. apart with a 5calpel blade. The remaining group remained intact. Undiluted 0.5 ml of the test chemical was applied toon the back of each rabbit.The material was applied to the back and the area; then covered withrubber damming and surgical gauze and overwrapped with elastic bandages to prevent evaporation.The rabbits were confined in holders designed to immobilize the animal for a total of 24 hours to permit percutaneous absorption and prevent oral ingestion of the compound. The rabbits were then placed in individual metal cages suspended above the droppings with food and water available, ad libitum. At the end of the 24-hour period of confinement in the holder, the bandages were removed and the back of each rabbit vas washed with lukewarm water and the area of compound application examined for evidence of irritation.
The rabbits were scored for erythema and edema according to scale of Draize.
The test chemical when applied to the intact and abraded skin of the albino rabbits caused death in all 6 animals tested within 18 hour following application. Three animals succumbed within 2 hours, 2 rabbits within 4 hours, and the remaining animal within 18 hours following derma1 application. Signs noted prior to death tnc1uded dyspnea, tremors, salivation, nasal discharge, rales and slight convulsions. Due to the mortality observed with the test chemical, a primary irritation score was not obtainable.
Based on these observations, the test chemical was considered to be corrosive to rabbit skin.
Based on the available data for the target as well as read across chemicals and applying the weight of evidence approach, N-ethyl-p-methoxy-α-methylphenethylamine was corrosive to skin. Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Category 1”.
Eye Irritation:
In different studies, N-ethyl-p-methoxy-α-methylphenethylamine has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across chemicals. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The ocular irritation potential of N-ethyl-p-methoxy-α-methylphenethylamine was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor. N-ethyl-p-methoxy-α-methylphenethylamine was estimated to be corrosive to the eyes of New Zealand White rabbits.
Based on the estimated result; N-ethyl-p-methoxy-α-methylphenethylamine can be considered corrosive to the eyes and can be classified under the category “Category 1” as per CLP regulation.
This is supported by the ocular irritation study performed on rabbits to determine the degree of irritation caused by the structurally similar read across chemical. The test chemical was applied to rabbit eyes and after 24 hours of dosing effects was observed.
The test chemical after 24 hours of exposure was irritating to the rabbit eye without irreversible effects.
These results are further supported by another study for the structurally similar read across chemical. The study was performed according to the Draize method. The test was conducted on New Zealand White rabbits.
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.
The test chemical was considered to be a very severe irritant to the eye of New Zealand White 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.
Based on the available data for the target as well as read across chemicals and applying the weight of evidence approach, N-ethyl-p-methoxy-α-methylphenethylamine was corrosive to eyes. Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Category 1”.
Justification for classification or non-classification
Available data for N-ethyl-p-methoxy-α-methylphenethylamine indicates that it is likely to cause corrosion to eyes and skin.
Hence, N-ethyl-p-methoxy-α-methylphenethylamine can be classified under the category “Category 1” for skin and eye irritation as per CLP regulation.
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