Registration Dossier
Registration Dossier
Diss Factsheets
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EC number: 228-544-6 | CAS number: 6291-84-5
- 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:
LD50 was estimated to be 982 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with (3-aminopropyl)(methyl)amine.
Acute inhalation toxicity:
LC50 was estimated to be 11.1 mg/L when Sprague-Dawley male and female rats were exposed with (3-aminopropyl)(methyl)amine.
Acute dermal toxicity:
LD50 was estimated to be 2293.5 mg/kg bw when New Zealand White male and female rabbits were exposed with (3-aminopropyl)(methyl)amine.
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: as below
- 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 of test material: (3-aminopropyl)(methyl)amine
- Molecular formula: C4H12N2
- Molecular weight: 88.1528 g/mol
- Smiles notation: N(CCCN)C
- InChl: 1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- water
- Details on oral exposure:
- not specified
- Doses:
- 982 mg/kg bw
- No. of animals per sex per dose:
- 10
- Control animals:
- no
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 982 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 4 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 982 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with (3-aminopropyl)(methyl)amine.
- 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 (3-aminopropyl)(methyl)amine. The LD50 was estimated to be 982 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with (3-aminopropyl)(methyl)amine.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
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 (
not "j")
)
)
and "k" )
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and "t" )
and "u" )
and ("v"
and "w" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Primary amines AND 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.1.3
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 >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> N-Hydroxylamines 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 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 >>
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 >> Nucleophilic substitution at sp3 Carbon atom 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 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 >> 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 >> 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 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 by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aliphatic azo and azoxy
(Genotox) OR Structural alert for genotoxic carcinogenicity OR
Structural alert for nongenotoxic carcinogenicity OR Substituted
n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and
nongenotox) alerts by ISS
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens OR
Metalloids by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N by Chemical elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P OR Group
16 - Oxygen O OR Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, primary AND
Aliphatic Amine, secondary by Organic Functional groups ONLY
Domain
logical expression index: "t"
Similarity
boundary:Target:
CNCCCN
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Similarity
boundary:Target:
CNCCCN
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.66
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.352
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 982 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
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:
- OECD Guideline 403 (Acute Inhalation Toxicity)
- 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 of test material: (3-aminopropyl)(methyl)amine
- Molecular formula: C4H12N2
- Molecular weight: 88.1528 g/mol
- Smiles notation: N(CCCN)C
- InChl: 1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- inhalation: aerosol
- Type of inhalation exposure:
- head only
- 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:
- 11.1 mg/L
- No. of animals per sex per dose:
10- Control animals:
- no
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LC50
- Effect level:
- 11.1 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 4 based on GHS criteria
- Conclusions:
- LC50 was estimated to be 11.1 mg/L when Sprague-Dawley male and female rats were exposed with (3-aminopropyl)(methyl)amine.
- 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 (3-aminopropyl)(methyl)amine. The LC50 was estimated to be 11.1 mg/L when Sprague-Dawley male and female rats were exposed with (3-aminopropyl)(methyl)amine.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and "h" )
and "i" )
and "j" )
and "k" )
and "l" )
and ("m"
and "n" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Primary amines AND 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
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 No alert found by Protein
binding by OASIS v1.3 ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Narcotic Amine by Acute aquatic
toxicity MOA by OASIS ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "l"
Similarity
boundary:Target:
CNCCCN
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.15
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.79
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LC50
- Value:
- 11 100 mg/m³ air
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
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:
- OECD Guideline 402 (Acute Dermal Toxicity)
- 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 of test material: (3-aminopropyl)(methyl)amine
- Molecular formula: C4H12N2
- Molecular weight: 88.1528 g/mol
- Smiles notation: N(CCCN)C
- InChl: 1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- 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 hours
- Doses:
- 2293.5 mg/kg bw
- No. of animals per sex per dose:
- 5
- Control animals:
- no
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 2 293.5 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 2293.5 mg/kg bw when New Zealand White male and female rabbits were exposed with (3-aminopropyl)(methyl)amine.
- 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 (3-aminopropyl)(methyl)amine. The LD50 was estimated to be 2293.5 mg/kg bw when New Zealand White male and female rabbits were exposed with (3-aminopropyl)(methyl)amine.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
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 (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and "q" )
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Primary amines AND 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
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 Weak
binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) 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 Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CNS Surface
Tension > 62 mN/m OR Exclusion rules not met OR Group All log Kow < -3.1
OR Group All Melting Point > 200 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 Vapour Pressure < 0.001 Pa OR Group CNS log Kow < 0.5 by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
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: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "p"
Similarity
boundary:Target:
CNCCCN
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Similarity
boundary:Target:
CNCCCN
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.88
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.42
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 293.5 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Additional information
Acute oral toxicity:
In different studies, (3-aminopropyl)(methyl)amine has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for (3-aminopropyl)(methyl)aminealong with the study available on structurally similar read across substance Dimethylamine (CAS no 124-40-3) and 1,6-Hexanediamine (CAS no 124-09-4). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
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 (3-aminopropyl)(methyl)amine. The LD50 was estimated to be 982 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with (3-aminopropyl)(methyl)amine.
In another experimental study given by NTRL (OTS0555335, NTRL, dated 9/4/92), rat and mice were treated with (3-aminopropyl)(methyl)amine in the concentration of 951 mg/kg bw and 282 mg/kg bw orally. 50% mortality was observed in treated rat at 951 mg/kg bw and in mice at 282 mg/kg bw. Hematuria and blood in urine was observed in treated rats, probably resulting from the ulcerative effect of the compound. Therefore, LD50 was considered to be 951 mg/kg bw (677-1336) for rat and 282 mg/kg bw (149-536) for mice when treated with (3-aminopropyl)(methyl)amine orally.
Further supported by experimental study conducted by GmbHet al(The MAK Collection for Occupational Health and Safety, 31 JAN 2012) on structurally similar read across substance Dimethylamine (CAS no 124-40-3), rat and mice were treated with Dimethylamine in the basic concentration of 689 mg/kg bw and 316 mg/kg bw orally. 50% mortality was observed in treated rats at 689 mg/kg bw and in mice at 316 mg/kg bw. Therefore, LD50 was considered to be 689 mg/kg bw for rat and 316 mg/kg bw for mice when treated with Dimethylamine orally.
Again supported by experimental study given by U.S. Environmental Protection Agency (Robust Summary & Test Plans: Amine Heads Category: Robust Summary, U.S. Environmental Protection Agency, 201-14400B, April 8, 2003.) on structurally similar read across substance 1,6-Hexanediamine (CAS no 124-09-4), Crl:CD® male rats were treated with 1,6-Hexanediamine in the concentration of500, 700, 800, and 1000 mg/kg orally by gavage in corn oil and observed for 14 to 16 days. No mortality was observed at 500 mg/kg, 2 rats were died at 700 mg/kg, All deaths occurred within 1 day after dosing. 7 rats were died at 800 mg/kg, All deaths occurred within 2 days after dosing and 8 rats were died at 1000 mg/kg, All deaths occurred within 1 day after dosing. Weakness, stained and wet perineal area, stained face and congestion were observed at 500 mg/kg bw, Weakness, stained and wet perineal area, stained face, diarrhea, congestion and alopecia were observed at 700 mg/kg bw, Weakness, lacrimation, stained and/or wet perineal area, stained face, pallor, diarrhea and chromodacryorrhea were observed at 800 mg/kg bw and Weakness, stained and/or wet perineal area and stained face were observed at 1000 mg/kg bw. Slight weight loss were observed in treated male rat at 500 and 700 mg/kg bw, slight to moderate weight loss were observed in treated male rat at 800 mg/kg bw and moderate weight loss were observed in treated male rat at 1000 mg/kg bw. Therefore, LD50 was considered to be 792 mg/kg bw (704-896) when Crl:CD® male rat were treated with1,6-Hexanediamine orally by gavage.
Thus, based on the above studies and predictions on (3-aminopropyl)(methyl)amine and its read across substances, it can be concluded that LD50 value is less than 982 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, (3-aminopropyl)(methyl)amine can be classified a Classified in Category IV of acute oral toxicity.
Acute inhalation toxicity:
In different studies, (3-aminopropyl)(methyl)amine has been investigated for acute inhalation toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for (3-aminopropyl)(methyl)amine along with the study available on structurally similar read across substance Dimethylamine (CAS no 124-40-3) and n-Butylamine (CAS no 109-73-9. The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
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 (3-aminopropyl)(methyl)amine. The LC50 was estimated to be 11.1 mg/L when Sprague-Dawley male and female rats were exposed with (3-aminopropyl)(methyl)amine.
In another experimental study given by NTRL (OTS0555335, NTRL, dated 9/4/92), rat were exposed with 3-aminopropylmethylamine in the concentration of 0.0, 0.61 and 189.3 mg/m3by Whole body inhalation for 6 hours.No mortality observed at189.3 mg/m3. Therefore, LC50 was considered to be > 189.3 mg/m3when rat was exposed with3-aminopropylmethylamineby Whole body inhalation for 6 hours.
Further supported by experimental study given by U.S. National Library of Medicine (ChemIDplus, A TOXNET DATABASE, Lite Browse Advanced, 2017) and U.S. environmental protection agency (EPA/ 600/8-90/038F, September 1990) on structurally similar read across substance Dimethylamine (CAS no 124-40-3), Fischer 344 male rat were exposed with Dimethylamine in the concentration of 400, 600, 1000, 2500 to 6000 and 6119 mg/L by head only inhalation for 6 hours and observed for 48 hours. 50 % mortality observed at 4540 mg/L. Eye irritation, gasping and secretion of bloody mucus from nose, sever nasal congestion at 4000 mg/L and corneal edema at 1000 mg/L were observed in treated male rats. Ulcerative rhinitis and necrosis of turbinates at 4000 mg/L, emphysema, bronchial hyperplasia and pneumonitis at 1000 mg/L, mild emplhysema in peripheral areas of lung at 600 mg/L and fatty degeneration and focal necrosis of liver and corneal ulceration, keratitis, edema, and loss of descemets membrane at 2500 to 6000 mg/L were observed in treated male rats. Therefore, LC50 was considered to be 4540 mg/L (4208-4899) when Fischer 344 male rat was exposed with Dimethylamine by inhalation for 6 hours.
Again this is supported by experimental study given by European Commission (European Commission – European Chemicals Bureau, 18–FEB–2000) on structurally similar read across substance n-Butylamine (CAS no 109-73-9), rat were exposed with n-Butylamine in the concentration of 4.2 mg/l by inhalation for 4 hours. 50 % mortality observed at 4.2 mg/l. Therefore, LC50 was considered to be 4.2 mg/l when rat was exposed with n-Butylamine by inhalation for 4 hours.
Thus, based on the above studies and predictions on (3-aminopropyl)(methyl)amine and its read across substances, it can be concluded that LC50 value is less than 20000 mg/m3. Thus, comparing this value with the criteria of CLP regulation, (3-aminopropyl)(methyl)amine can be classified a Classified in Category IV of acute inhalation toxicity.
Acute dermal toxicity:
In different studies, (3-aminopropyl)(methyl)amine has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits and rats for (3-aminopropyl)(methyl)amine along with the study available on structurally similar read across substance2–methylaminoethanol (CAs no 109-83-1) and Diisopropanolamine (CAS no 110-97-4). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
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 (3-aminopropyl)(methyl)amine. The LD50 was estimated to be 2293.5 mg/kg bw when New Zealand White male and female rabbits were exposed with (3-aminopropyl)(methyl)amine.
In another experimental study given by NTRL (OTS0555335, NTRL, dated 9/4/92), Guinea pigs were exposed with 3-aminopropylmethylamine in the concentration of84.4 to 844 mg/kg on Clipped backs of abdomen by occlusive wrapping for 24 hours. Two animals were died after 24 hours. Necroses and hemorrhage were observed in treated Guinea pigs. Severe erythema was observed in treated Guinea pigs. No skin sensitization was observed in treated Guinea pigs.Therefore, LD50 was considered to be>844 mg/kg when Guinea pigs were exposed with3-aminopropylmethylamineonClipped backs of abdomen by occlusive wrapping for 24 hours.
Further supported by experimental study given by European Commission (European Commission – European Chemicals Bureau, 18–FEB–2000) on structurally similar read across substance2–methylaminoethanol (CAs no 109-83-1),rat were exposed with 2–methylaminoethanol in the concentration of 2000 mg/kg dermaly. No mortality observed at 2000 mg/kg. Therefore, LD50 was considered to be>2000 mg/kg when rat were exposed with 2–methylaminoethanol dermally.
Again this is supported by experimental study given by OECD SIDS (US/ICCA, SIAM 29, 20-22 October 2009 ) on structurally similar read across substanceDiisopropanolamine (CAS no 110-97-4), rabbits were exposed with Diisopropanolamine in the concentration of 8000 mg/kg dermaly for 24 hours. 50 % mortality observed at 8000 mg/kg. Therefore, LD50 was considered to be 8000 mg/kg when rabbits were exposed with Diisopropanolamine dermaly for 24 hours.
Thus, based on the above studies and predictions on (3-aminopropyl)(methyl)amine and its 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, (3-aminopropyl)(methyl)amine can be classified a Classified in Category V of acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on (3-aminopropyl)(methyl)amine and its read across substances, it can be concluded that (3-aminopropyl)(methyl)amine. is toxic by oral and inhaltion and non toxic by dermal route. Thus, comparing this with the criteria of CLP regulation, (3-aminopropyl)(methyl)amine can be classified a Classified in Category IV of acute oral and inhalation and no Classifed for dermal toxicity.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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