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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
Acute oral toxicity:
Acute oral toxicity dose (LD50) of Ethyl N-hydroxyacetimidate (10576-12-2) was predicted based on OECD QSAR toolbox 2901 mg/kg bw and different studies available on structurally similar read across substance Acetohydroxamic acid (546-88-3) 4800 mg/kg bw and closely related read across substance Ethyl vinyl ether (109-92-2) 8160 (7030 - 9480) mg/kg bw. All these studies concluded that the LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Ethyl N-hydroxyacetimidate can be classified as category V of acute oral toxicity.
Acute Inhalation toxicity:
Acute Inhalation toxicity dose (LC50) of Ethyl N-hydroxyacetimidate (10576-12-2) was predicted based on OECD QSAR toolbox 32.2 mg/L air (32200 mg/m3), and different studies available for closely related read across substance 2-methoxy-2-methylpropane (1634-04-4) 23576 ppm (23576000 mg/m3). All these studies concluded that the LC50 value is greater than 5 mg/L air. Thus, comparing this value with the criteria of CLP regulation, Ethyl N-hydroxyacetimidate can be classified as category V of acute inhalation toxicity.
Acute Dermal toxicity:
Acute Dermal toxicity dose (LD50) for Ethyl N-hydroxyacetimidate (10576-12-2) was predicted based on OECD QSAR toolbox 4125 mg/kg bwand differentstudies available on closely related read across substances Ethyl vinyl ether (109-92-2) >20000 mg/kg bw and Dibutyl ether (142-96-1) 10080 (4410–23040) mg/kg. All these studies concluded that the LD50 value is>2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Ethyl N-hydroxyacetimidate can be classified as category V of acute dermal toxicity.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Ethyl N-hydroxyacetimidate
SMILES:CCOC(C)=NO
InChI:1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3
Molecular Weight: 103.12 g/mole
Molecular Formula: C4H9NO2 - Species:
- rat
- Strain:
- other: CRL: CD (SD) BR
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- 2901 mg/kg
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 2 901 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 2901 mg/kg bw, when CRL: CD (SD) BR male and female rats were treated with Ethyl N-hydroxyacetimidate (10576-12-2) via oral gavage route.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for N-hydroxyacetimidate (10576-12-2). The LD50 was estimated to be 2901 mg/kg bw, when CRL: CD (SD) BR male and female rats were treated with Ethyl N-hydroxyacetimidate (10576-12-2) via oral gavage route.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 7 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 "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 "ab" )
)
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 >> 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 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 >> Direct acting
epoxides formed after metabolic activation OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Quinoline Derivatives OR
SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated
carbon atom >> Quinoline Derivatives 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: "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 Schiff base formers >> Direct Acting Schiff
Base Formers OR Schiff base formers >> Direct Acting Schiff Base Formers
>> Mono aldehydes OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >>
Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1
>> Nitrenium Ion formation >> 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 Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens OR
Metalloids OR Transition Metals by Groups of elements
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P OR Group
16 - Sulfur S by Chemical elements
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCOC(C)=NO
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Similarity
boundary:Target:
CCOC(C)=NO
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Stable form by Tautomers unstable
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Enamine form by Tautomers
unstable
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Alkoxy propanol derivatives OR
Di-substituted hydrocarbons (24a) OR Di-substituted hydrocarbons (24b)
OR Known precedent reproductive and developmental toxic potential by
DART scheme v.1.0
Domain
logical expression index: "v"
Similarity
boundary:Target:
CCOC(C)=NO
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, secondary by
Organic Functional groups
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Carboxylic acid ester by Organic
Functional groups
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.153
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.41
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 901 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Ethyl N-hydroxyacetimidate
SMILES:CCOC(C)=NO
InChI:1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3
Molecular Weight: 103.12 g/mole
Molecular Formula: C4H9NO2 - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- inhalation
- Type of inhalation exposure:
- not specified
- Vehicle:
- not specified
- Remark on MMAD/GSD:
- not specified
- Details on inhalation exposure:
- not specified
- Analytical verification of test atmosphere concentrations:
- not specified
- Duration of exposure:
- 4 h
- Remarks on duration:
- not specified
- Concentrations:
- 32.2 mg/L air
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LC50
- Effect level:
- 32.2 mg/L air
- Based on:
- test mat.
- Exp. duration:
- 4 h
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Body weight:
- not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LC50 was estimated to be 32.2 mg/L air, when Sprague-Dawley male and female rats were exposed with Ethyl N-hydroxyacetimidate (10576-12-2) for 4 h of exposure period by inhalation route.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute inhalation toxicity was estimated for Ethyl N-hydroxyacetimidate (10576-12-2). The LC50 was estimated to be 32.2 mg/L air, when Sprague-Dawley male and female rats were exposed with Ethyl N-hydroxyacetimidate for 4 h of exposure period by inhalation route.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LC50
Estimation method: Takes average 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 "j" )
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and "t" )
)
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
OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as 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 >> Arenes OR Michael addition >> Polarised
Alkenes-Michael addition 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 SN1 OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, without OH or NH2 group OR Weak binder, NH2 group by Estrogen
Receptor Binding
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 High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Ether by Organic
Functional groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Ketoxime derivatives OR No
functional group found by Organic Functional groups
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCOC(C)=NO
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
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: "r"
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: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.15
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.83
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LC50
- Value:
- 32 200 mg/m³ air
- Quality of whole database:
- Data is Klimisch 2 and QSAR toolbox 3.3.
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Ethyl N-hydroxyacetimidate
SMILES:CCOC(C)=NO
InChI:1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3
Molecular Weight: 103.12 g/mole
Molecular Formula: C4H9NO2 - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male
- Details on test animals or test system and environmental conditions:
- not specified
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- not specified
- Duration of exposure:
- 24 h
- Doses:
- 4125 mg/kg
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male
- Dose descriptor:
- LD50
- Effect level:
- 4 125 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 4125 mg/kg bw, when New Zealand White male rabbit was treated with Ethyl N-hydroxyacetimidate (10576-12-2) for 24 hours by dermal application occlusively.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Ethyl N-hydroxyacetimidate (10576-12-2). The LD50 was estimated to be 4125 mg/kg bw, when New Zealand White male rabbit was treated with Ethyl N-hydroxyacetimidate (10576-12-2) for 24 hours by dermal application occlusively.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
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
OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR Michael addition OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals 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 by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as 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 by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides 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 by Protein binding
by OASIS v1.3
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 Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Di-substituted hydrocarbons
(24a) OR Di-substituted hydrocarbons (24b) OR Inorganic chemical OR
Known precedent reproductive and developmental toxic potential OR Not
covered by current version of the decision tree by DART scheme v.1.0
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Ethylenglycolethers OR Primary
and secondary aliphatic amines by Skin irritation/corrosion Inclusion
rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens OR
Metalloids by Groups of elements
Domain
logical expression index: "r"
Similarity
boundary:Target:
CCOC(C)=NO
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Oximes (Hemolytic anemia with
methemoglobinemia) Rank B by Repeated dose (HESS)
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.604
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.01
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 125 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Additional information
Acute oral toxicity:
In different studies, Ethyl N-hydroxyacetimidate (10576-12-2) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats for Ethyl N-hydroxyacetimidate along with the study available on structurally similar read across substance Acetohydroxamic acid (546-88-3) and closely related read across substance Ethyl vinyl ether (109-92-2). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for N-hydroxyacetimidate (10576-12-2). The LD50 was estimated to be 2901 mg/kg bw, when CRL: CD (SD) BR male and female rats were treated with Ethyl N-hydroxyacetimidate (10576-12-2) via oral gavage route.
The above study is supported by HSDB (Hazardous Substances Data Bank), US national Library of Medicine (2017), for the structurally similar read across substance Acetohydroxamic acid (546-88-3).In an acute oral toxicity study, rats were treated at the concentration of 4800mg/kg bworally. 50% mortality was observed in treated rats at 4800 mg/kg bw. Therefore, LD50 was considered to be 4800 mg/kg bw, when rats was treated with Acetohydroxamic acid via oral route.
This study is further supported by Henry et al. (American Industrial Hygiene Association Journal, Volume 30, 1969 - Issue 5, Pages 470-476), for the closely related read across substance Ethyl vinyl ether (109-92-2).In an acute oral toxicity study, rats were treated at the concentration of 8160mg/kg bw orally. 50 % mortality was observed in treated rats at 8160 mg/kg bw. Therefore, LD50 was considered to be 8160 mg/kg bw with confidential limit of 7030 - 9480 mg/kg, when rats was treated with Ethyl vinyl ether via oral route.
Thus, based on the above studies on Ethyl N-hydroxyacetimidate (10576-12-2) and it’s read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Ethyl N-hydroxyacetimidate can be classified as category V of acute oral toxicity.
Acute Inhalation toxicity:
In different studies, Ethyl N-hydroxyacetimidate (10576-12-2) has been investigated for acute inhalation toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats for Ethyl N-hydroxyacetimidate along with the study available on structurally similar read across substance 2-butanone oxime (96-29-7) and closely related read across substance 2-methoxy-2-methylpropane (1634-04-4). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute inhalation toxicity was estimated for Ethyl N-hydroxyacetimidate (10576-12-2). The LC50 was estimated to be 32.2 mg/L air, when Sprague-Dawley male and female rats were exposed with Ethyl N-hydroxyacetimidate for 4 h of exposure period by inhalation route.
The above study is supported by Richard J. Lewis, Sr. (Sax's Dangerous Properties of Industrial Materials, 12th Edition, 5 Volume Set, 2012) and U.S. National Library of Medicine (ChemIDplus, 2017), for the closely related read across substance 2-methoxy-2-methylpropane (1634-04-4).The acute inhalation toxicity study was conducted in rat at the concentration of 23576 ppm.50% mortality was observed at 23576 ppm, when exposed for 4 hours. Therefore, LC50 was considered to be 23576 ppm (23576000 mg/m3), when rat was treated with 2-methoxy-2-methylpropane by inhalation.
Thus, based on the above studies on Ethyl N-hydroxyacetimidate (10576-12-2) and it’s read across substances, it can be concluded that LC50 value is greater than 5 mg/L air. Thus, comparing this value with the criteria of CLP regulation, Ethyl N-hydroxyacetimidate can be classified as category V of acute inhalation toxicity.
Acute Dermal toxicity:
In different studies, Ethyl N-hydroxyacetimidate (10576-12-2) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits for Ethyl N-hydroxyacetimidate along with the study available on closely related read across substances Ethyl vinyl ether (109-92-2) and Dibutyl ether (142-96-1). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Ethyl N-hydroxyacetimidate (10576-12-2). The LD50 was estimated to be 4125 mg/kg bw, when New Zealand White male rabbit was treated with Ethyl N-hydroxyacetimidate (10576-12-2) for 24 hours by dermal application occlusively.
This study is supported by Henry et al. (American Industrial Hygiene Association Journal, Volume 30, 1969 - Issue 5, Pages 470-476), for the closely related read across substance Ethyl vinyl ether (109-92-2).In an acute dermal toxicity study, rabbits were treated at the concentration of 20000mg/kg bw. No mortality was observed at 20000 mg/kg bw. Therefore, LD50 was considered to be >20000 mg/kg bw, when rabbits were treated with Ethyl vinyl ether by dermal application.
The above study is further supported by John Wiley & Sons (Patty's Industrial Hygiene and Toxicology, 2005), for the closely related read across substance Dibutyl ether (142-96-1).Acute Dermal toxicity study was conducted in rabbits at the concentration of 10080 mg/kg bw. 50% Mortality observed at 10080mg/kg bw. Therefore, LD50 was considered to be 10080 mg/kg with confidential limit of 4410–23040 mg/kg bw, when rabbits were treated with Dibutyl ether by dermal application.
Thus, based on the above studies on Ethyl N-hydroxyacetimidate (10576-12-2) and it’s read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Ethyl N-hydroxyacetimidate can be classified as category V of acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and prediction on Ethyl N-hydroxyacetimidate (10576-12-2) and it’s read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw for acute oral and dermal toxicity. LC50 value is greater than 5 mg/L air. Thus, comparing this value with the criteria of CLP regulation, Ethyl N-hydroxyacetimidate can be classified as category V for acute oral, dermal and inhalation toxicity.
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