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EC number: 234-165-7 | CAS number: 10576-12-2
- 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 (E)-(ethyl N-hydroxyethenecarboximidate)was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
(E)-(ethyl N-hydroxyethenecarboximidate)was estimated to be corrosive to the skin of New Zealand White rabbits.
Based on the estimated result; (E)-(ethyl N-hydroxyethenecarboximidate) can be considered corrosive to skin and can be classified under the category “Category 1” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of (E)-(ethyl N-hydroxyethenecarboximidate)was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
(E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be corrosive to the eyes of New Zealand White rabbits.
Based on the estimated results,(E)-(ethyl N-hydroxyethenecarboximidate)can be considered corrosive to eyes and can be classified under the category “Category 1” as per CLP regulation.
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 v3.3 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 v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name) : (E)-(ethyl N-hydroxyethenecarboximidate)
- Common name : Ethyl N-hydroxyacetimidate, Ethyl Acetohydroximate
- Molecular formula : C4H9NO2
- Molecular weight : 103.12 g/mol
- Smiles notation : C(=N/O)(\OCC)C
- InChl : 1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3
- Substance type : Organic
- Physical state : Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5g
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 24, 72 hours
- Number of animals:
- 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:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Positive indication of irritation observed
- Interpretation of results:
- Category 1 (corrosive) based on GHS criteria
- Conclusions:
- (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be corrosive to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of (E)-(ethyl N-hydroxyethenecarboximidate)was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
(E)-(ethyl N-hydroxyethenecarboximidate)was estimated to be corrosive to the skin of New Zealand White rabbits.
Based on the estimated result; (E)-(ethyl N-hydroxyethenecarboximidate) 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 ("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 (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and ("ag"
and (
not "ah")
)
)
and ("ai"
and (
not "aj")
)
)
and ("ak"
and "al" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Azomethine,
aliphatic attach [-N=C] AND Hydroxy, nitrogen attach [-OH] AND Olefinic
carbon [=CH- or =C<] AND Oxime, aliphatic attach [-CH=N-OH] AND Oxygen,
nitrogen attach [-O-] by Organic functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
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 >> 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 >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives 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 >> 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 >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives 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) >> 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 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 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 >> 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 >> 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 by DNA binding by OASIS v.1.3
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 >> 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 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
>> P450 Mediated Epoxidation OR SN2 >> P450 Mediated Epoxidation >>
Thiophenes-SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an
sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
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, without OH or NH2 group 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 superfragment by
Superfragments 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 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 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 CN Aqueous
Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN Molecular
Weight > 290 g/mol OR Group CNS log Kow < -2 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 (!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: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR Group CN Melting Point > 180 C OR Group CN Vapour
Pressure < 0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
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: "q"
Referential
boundary: The
target chemical should be classified as Primary and secondary aliphatic
amines by Skin irritation/corrosion Inclusion 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 Metalloids by Groups of elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "v"
Similarity
boundary:Target:
CCOC(C)=NO
Threshold=60%,
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"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Structural alert for
nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids
(Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as -CH2- [linear] AND Methyl
[-CH3] by Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Aliphatic alcohol [-OH] by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as -CH2- [linear] AND Methyl
[-CH3] by Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as -CH- [linear] by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as -CH2- [linear] AND Methyl
[-CH3] by Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Not calculated by Biodegradation
fragments (BioWIN MITI)
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Secondary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as ECHA PR AND EINECS AND REACH ECB
AND TSCA by Inventory Affiliation
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as (N/A) by Inventory Affiliation
Domain
logical expression index: "ak"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.642
Domain
logical expression index: "al"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.33
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 v3.3 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 v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name) : (E)-(ethyl N-hydroxyethenecarboximidate)
- Common name : Ethyl N-hydroxyacetimidate, Ethyl Acetohydroximate
- Molecular formula : C4H9NO2
- Molecular weight : 103.12 g/mol
- Smiles notation : C(=N/O)(\OCC)C
- InChl : 1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3
- Substance type : Organic
- Physical state : Liquid - 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:
- 0.1g
- Duration of treatment / exposure:
- 4 hours
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 4
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Positive indication of irritation
- Interpretation of results:
- Category 1 (irreversible effects on the eye) based on GHS criteria
- Conclusions:
- (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be corrosive to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of (E)-(ethyl N-hydroxyethenecarboximidate)was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
(E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be corrosive to the eyes of New Zealand White rabbits.
Based on the estimated results,(E)-(ethyl N-hydroxyethenecarboximidate)can be considered corrosive to 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 ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and ("ag"
and (
not "ah")
)
)
and ("ai"
and (
not "aj")
)
)
and ("ak"
and (
not "al")
)
)
and ("am"
and "an" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Azomethine,
aliphatic attach [-N=C] AND Hydroxy, nitrogen attach [-OH] AND Olefinic
carbon [=CH- or =C<] AND Oxime, aliphatic attach [-CH=N-OH] AND Oxygen,
nitrogen attach [-O-] by Organic functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "f"
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, without OH or NH2 group 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: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Michael
Addition OR Michael Addition >> Michael addition on conjugated systems
with electron withdrawing group OR Michael Addition >> Michael addition
on conjugated systems with electron withdrawing group >>
alpha,beta-Carbonyl compounds with polarized double bonds OR
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Azomethyme type compounds 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 at sp3 carbon
atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
(Thio)Phosphates OR SN2 >> Nucleophilic substitution at sp3 carbon atom
>> Alkyl halides by Protein binding by OASIS v1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as 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 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 CN Aqueous
Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN Molecular
Weight > 290 g/mol OR Group CNS log Kow < -2 OR Group CNS log Kow > 1.5
OR Group CNS Melting Point > 50 C by Eye irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by DNA alerts for
AMES, MN and CA by OASIS v.1.3
Domain
logical expression index: "m"
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 Radical OR Radical >> Radical mechanism
via ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> N-Hydroxylamines OR SN1 OR SN1 >> Nucleophilic
attack after carbenium ion formation OR SN1 >> Nucleophilic attack after
carbenium ion formation >> Specific Acetate Esters OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
N-Hydroxylamines OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Nucleophilic substitution at sp3
Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Specific Acetate Esters by DNA alerts for AMES, MN and CA by OASIS v.1.3
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Di-substituted hydrocarbons
(24a) OR Di-substituted hydrocarbons (24b) OR Known precedent
reproductive and developmental toxic potential OR Not covered by current
version of the decision tree OR Organophosphorus compounds (1b) by DART
scheme v.1.0
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "s"
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: "t"
Referential
boundary: The
target chemical should be classified as Alkylalkanol-amines OR
Ethylenglycolethers OR Primary and secondary aliphatic amines OR
Tertiary aliphatic amine by Skin irritation/corrosion Inclusion rules by
BfR
Domain
logical expression index: "u"
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: "v"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR Group CN Melting Point > 180 C OR Group CN Vapour
Pressure < 0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Structural alert for
nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids
(Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Secondary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, tertiary by
Organic Functional groups
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Guanidine by Organic Functional
groups
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Ketoxime derivatives by Organic
Functional groups
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon by Organic Functional groups
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as Aldoxime derivatives by Organic
Functional groups
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "al"
Referential
boundary: The
target chemical should be classified as Alcohol by Organic Functional
groups
Domain
logical expression index: "am"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.89
Domain
logical expression index: "an"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.33
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irreversible damage)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
Several studies were performed to ascertain the degree of dermal irritation caused by(E)-(ethyl N-hydroxyethenecarboximidate) in living organisms. These studies include in vivo studies in rabbits as well as predicted data for the target chemical as well as its closely related substance, Hexamethylenediamine[CAS: 124-09-4] and functionally similar read across substances, Diethylene Glycol Bis(3-aminopropyl) Ether[CAS: 4246 -51-9] and 3-Methoxypropylamine[CAS: 5332-73-0]. Thepredicted data using the OECD QSAR toolbox has also been compared with the experimental data.
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(E)-(ethyl N-hydroxyethenecarboximidate).(E)-(ethyl N-hydroxyethenecarboximidate)was corrosive to New Zealand White rabbit skin.
This result is supported by the experimental study summarized in American Industrial Hygiene Association Journal, Volume 30, 1969 - Issue 5, Pages 470-476; for thefunctionally similar read across substance, Diethylene Glycol Bis(3-aminopropyl) Ether[CAS: 4246-51-9]. Primary skin irritation on rabbits was recorded in a 10-grade ordinal series and was based upon the severest reaction that develops on the clipped abdominal skin of each of five albino rabbits within 24 hours of the uncovered application of 0.01 ml of undiluted sample or of solutions in water, propylene glycol, or acetone.
Grade 1 indicates no irritation and Grade 2 the least visible capillary injection from the undiluted chemical. Grade 6 indicates necrosis when undiluted and Grade 10 indicates necrosis from a 0.01% solution. Primary Irritation score after 24 hours for Diethylene Glycol Bis(3-aminopropyl) Ether was Grade 6.
Based on this grade, Diethylene Glycol Bis(3-aminopropyl) Ether can be considered moderately irritating to rabbit skin.
The above results are supported by the experimental study for the closely related read across substance,1,6-Diaminohexane[CAS: 124-09-4] summarized in Drug and Chemical Toxicology, 1:15–33, 2005. Undiluted 50µl of hexamethylenediamine was applied to the intact shaven skin of 10 guinea pigs and observed for signs of irritation (exact duration of exposure and observation period not specified).Severe necrosis was observed within 1 hour of exposure to undilutedhexamethylenediamine. Hence, hexamethylenediamine can be considered to be corrosive to guinea pig skin.
These studies are supported by the experimental study for the functionally similar read across substance,3-Methoxypropylamine[CAS: 5332-73-0]summarized in ECETOC- TR-066- Skin Irritation -109; ECETOC; 1995. Undiluted 0.5ml of 3-Methoxypropylamine was applied to directly to the skin of 6 rabbits for 4 hours and observed for signs of irritation. The treated sites were observed and scored for erythema and edema formation at 1,24,48,72 hours, 7, 14, 15 days. The grading scale for irritant effects on rabbit skin, originally proposed by Draize and adopted by OECD 404 Guidelines, US and EC regulatory agencies was used. The “Primary Irritation Index (PII)” was calculated from erythema and edema grades.
Edema and erythema were observed in all the rabbits till 14 days of observation. Also the effects were irreversible even after 15 days. The PII was calculated to be 6.67.
Based on the observations and scores, 3-Methoxypropylamine can be considered to be corrosive to rabbit skin.
Even though the results for one of the read across substance was moderately irritating to skin, but the predicted data for the target and remaining functionally/structurally related read across substances indicate a very strong possibility of(E)-(ethyl N-hydroxyethenecarboximidate being corrosive to skin. Hence, by applying the weight of evidence approach, (E)-(ethyl N-hydroxyethenecarboximidate can be considered to be corrosive to skin.Comparing the above annotations with the criteria of CLP regulation,(E)-(ethyl N-hydroxyethenecarboximidatecan be classified under the category “Category 1”.
Eye irritation:
Several studies were performed to ascertain the degree of ocular irritation caused by(E)-(ethyl N-hydroxyethenecarboximidate) in living organisms. These studies include in vivo studies in rabbits as well as predicted data for the target chemical and functionally similar read across substances, Diethylene Glycol Bis(3-aminopropyl) Ether[CAS: 4246-51-9] and 3 -Methoxypropylamine[CAS: 5332-73-0]. Thepredicted data using the OECD QSAR toolbox has also been compared with the experimental data.
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(E)-(ethyl N-hydroxyethenecarboximidate).(E)-(ethyl N-hydroxyethenecarboximidate)was corrosive to New Zealand White rabbit skin.
This result is supported by the experimental study summarized in American Industrial Hygiene Association Journal, Volume 30, 1969 - Issue 5, Pages 470-476; for thefunctionally similar read across substance, Diethylene Glycol Bis(3-aminopropyl) Ether[CAS: 4246-51-9].Eye injury in rabbits is recorded in a 10- grade ordinal series and is based upon the degree of corneal necrosis that results from instillation of various volumes and concentrations of chemical.
Grade 1 indicates at most a very small area of necrosis resulting from 0.5 ml of undiluted chemical in the eye. Grade 5 indicates a so-called severe burn from 0.005 ml, and Grade 10 indicates a severe burn from 0.5 ml of a 1% solution in water or propylene glycol.
Primary Irritation score after 24 hours for Diethylene Glycol Bis(3-aminopropyl) Ether was Grade 8.
In the acute eye irritation study conducted in albino rabbits, Diethylene Glycol Bis(3-aminopropyl) Ether was considered to be moderately irritating to rabbit eyes.
The above results are also supported by the experimental study forthe functionally similar read across substance,3-Methoxypropylamine[CAS: 5332-73-0] summarized inDrug and Chemical Toxicology, 1:15–33, 2005. 85% solution of hexamethylenediamine was instilled in the eyes of rabbits and observed for signs of irritation till 6 hours.Severe initial reaction with extensive lacrimation was noted in all the rabbits. Six hours later, the irritation had progressed to severe conjunctivitis. These effects were reversible in 5 to 10 days post-treatment.
Based on these observations, Hexamethylenediamine can be considered to be a severe eye irritant.
Based on the available data for the target as well as read across chemicals and applying the weight of evidence approach,(E)-(ethyl N-hydroxyethenecarboximidatecan be considered to be irritating to eyes. Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Category 2”.
Justification for classification or non-classification
Available data for (E)-(ethyl N-hydroxyethenecarboximidate) indicates that it is likely to cause severe irritation (corrosion) to skin and eyes.
Hence, (E)-(ethyl N-hydroxyethenecarboximidate)can be classified under the category “Category 1” for skin irritation and AS" Category 2" for eye irritation as per CLP regulation.
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