Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 203-851-8 | CAS number: 111-26-2
- 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
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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 401 (Acute Oral Toxicity)
- Principles of method if other than guideline:
- The prediction is done using OECD QSAR Toolbox version 3.3 considering log Kow as the discriptor of the predictions
- GLP compliance:
- no
- Test type:
- other: Estimated data
- Specific details on test material used for the study:
- Name: hexylamine
Molecular Formula: C6H15N
Molecular Weight: 101.191 g/mole
SMILES:CCCCCCN - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- not specified
- No. of animals per sex per dose:
- 10
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 422.78 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- 50 % mortality observed
- Clinical signs:
- No data
- Body weight:
- No data
- Gross pathology:
- No data
- Other findings:
- No data
- Interpretation of results:
- Category 3 based on GHS criteria
- Conclusions:
- Based on the QSAR done using the OCED toolbox for hexylamine, it was estimated to have LD50 value of 422.78 mg/kg bw cosidering the mortality effect on rats via oral route. Thus it can be concluded that hexalmine is classified as acute toxicity category 3 via oral route as per the new CLP regulation criteria.
- Executive summary:
Based on the QSAR done using the OCED toolbox for hexylamine, it was estimated to have LD50 value of 422.78 mg/kg bw cosidering the mortality effect on rats via oral route. Thus it can be concluded that hexalmine is classified as acute toxicity category 3 via oral route as per the new CLP regulation criteria.
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" or "e" or "f") and("g"
and(not
"h")) ) and(("i"
or "j" or "k" or "l" or "m" or "n") and("o"
and(not
"p")) ) and(("q"
or "r" or "s" or "t" or "u" or "v") and("w"
and(not
"x")) ) ) and
"y") and
"z") and
"aa") and("ab"
and "ac") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH2] by Organic
functional groups (US EPA)
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as Amine AND Primary aliphatic
amine AND Primary amine by Organic functional groups, Norbert Haider
(checkmol)
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 >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> P450 Mediated Activation to Acyl
Halides OR Acylation >> P450 Mediated Activation to Acyl Halides >>
1,1-Dihaloalkanes 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 >> Furans 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 >>
5-alkoxyindoles 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 >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Methylenedioxyphenyl OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-Michael addition 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 Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated ketones OR Michael addition >>
Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and
Quinone-type Chemicals >> Quinone-imines OR Michael addition >> Quinones
and Quinone-type Chemicals >> Quinones 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 >> Chemicals Activated
by P450 to Mono-aldehydes >> N-methylol derivates OR Schiff base formers
>> Chemicals Activated by P450 to Mono-aldehydes >> Thiazoles 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 >> Carbenium Ion Formation >> Alpha halo ethers
(including alpha halo thioethers) OR SN1 >> Carbenium Ion Formation >>
Diazoalkanes OR SN1 >> Carbenium Ion Formation >> Hydrazine OR SN1 >>
Carbenium Ion Formation >> N-Nitroso (alkylation) OR SN1 >> Carbenium
Ion Formation >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-SN1 OR SN1 >> Carbenium Ion Formation >> Pyrrolizidine
alkaloids 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 >>
Aromatic phenylureas OR SN1 >> Nitrenium Ion formation >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic nitro OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic phenylureas OR SN2 OR SN2 >> Direct Acting Epoxides and
related OR SN2 >> Direct Acting Epoxides and related >> Aziridines OR
SN2 >> Direct Acting Epoxides and related >> Epoxides OR SN2 >>
Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >>
1,2-Dihaloalkanes OR SN2 >> Episulfonium Ion Formation >> Mustards OR
SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of
Aliphatic Alkenes >> Halogenated polarised alkenes OR SN2 >>
Nitrosation-SN2 OR SN2 >> Nitrosation-SN2 >> Nitroso-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 OR SN2 >> SN2 at an sp3 Carbon atom
>> Alkyl carbamates OR SN2 >> SN2 at an sp3 Carbon atom >> Phosphates OR
SN2 >> SN2 at an sp3 Carbon atom >> Phosphonates OR SN2 >> SN2 at an sp3
Carbon atom >> Phosphonic esters OR SN2 >> SN2 at an sp3 Carbon atom >>
Sulfonates by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups (nested)
Domain
logical expression index: "m"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH2] by Organic
functional groups (US EPA)
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as Amine AND Primary aliphatic
amine AND Primary amine by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "p"
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 Very strong binder, OH
group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "r"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "s"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups (nested)
Domain
logical expression index: "u"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH2] by Organic
functional groups (US EPA)
Domain
logical expression index: "v"
Referential
boundary:The
target chemical should be classified as Amine AND Primary aliphatic
amine AND Primary amine by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "w"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "x"
Referential
boundary:The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving
group >> Azlactone OR Acylation >> Isocyanates and Related Chemicals OR
Acylation >> Isocyanates and Related Chemicals >> Carbodiimides OR
Acylation >> Isocyanates and Related Chemicals >> Ketenes OR Acylation
>> Isocyanates and Related Chemicals >> Thiocyanates-Acylation OR
Acylation >> Ring Opening Acylation OR Acylation >> Ring Opening
Acylation >> alpha-Lactams OR Michael addition OR Michael addition >>
Acid imides OR Michael addition >> Acid imides >> Acid imides-MA OR
Michael addition >> Polarised Alkenes OR Michael addition >> Polarised
Alkenes >> Polarised alkene - amides OR Michael addition >> Polarised
Alkenes >> Polarised alkene - esters OR Michael addition >> Polarised
Alkenes >> Polarised alkene - ketones OR Michael addition >> Polarised
Alkenes >> Polarised alkene - nitro OR Michael addition >> Polarised
Alkenes >> Polarised alkene - pyridines OR Michael addition >> Quinones
and Quinone-type Chemicals OR Michael addition >> Quinones and
Quinone-type Chemicals >> Pyranones (and related nitrogen chemicals) OR
Michael addition >> Quinones and Quinone-type Chemicals >>
Quinone-diimine OR Michael addition >> Quinones and Quinone-type
Chemicals >> Quinone-imine OR Schiff Base Formers OR Schiff Base Formers
>> Direct Acting Schiff Base Formers OR Schiff Base Formers >> Direct
Acting Schiff Base Formers >> 1-2-Dicarbonyls OR Schiff Base Formers >>
Direct Acting Schiff Base Formers >> Di-substituted alpha,
beta-unsaturated aldehydes OR Schiff Base Formers >> Direct Acting
Schiff Base Formers >> Mono-carbonyls OR SN2 OR SN2 >> Episulfonium Ion
Formation OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkane OR
SN2 >> Episulfonium Ion Formation >> Mustards OR SN2 >> Epoxides and
Related Chemicals OR SN2 >> Epoxides and Related Chemicals >> Aziridines
OR SN2 >> Epoxides and Related Chemicals >> Epoxides OR SN2 >> SN2
reaction at a nitrogen atom OR SN2 >> SN2 reaction at a nitrogen atom >>
Nitrosoureas (nitrogen) OR SN2 >> SN2 reaction at a sp2 carbon atom OR
SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised alkenes with a
halogen leaving group OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >>
SN2 reaction at a sulphur atom >> Disulfides OR SN2 >> SN2 reaction at a
sulphur atom >> Sulfoxides of disulfides OR SN2 >> SN2 reaction at a
sulphur atom >> Thiocyanates-SN2 OR SN2 >> SN2 reaction at a sulphur
atom >> Thiols OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2
reaction at sp3 carbon atom >> Alkyl diazo OR SN2 >> SN2 reaction at sp3
carbon atom >> Alkyl halides OR SN2 >> SN2 reaction at sp3 carbon atom
>> Allyl acetates and related chemicals OR SN2 >> SN2 reaction at sp3
carbon atom >> alpha-Halobenzyls (and related cyano, sulfate and
sulphonate subs. chem.) OR SN2 >> SN2 reaction at sp3 carbon atom >>
beta-Halo ethers OR SN2 >> SN2 reaction at sp3 carbon atom >>
Nitrosoureas (carbon) OR SN2 >> SN2 reaction at sp3 carbon atom >>
Phosphates OR SN2 >> SN2 reaction at sp3 carbon atom >> Phosphonates OR
SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates OR SN2 >> SN2
reaction at sp3 carbon atom >> Thiophosphates OR SNAr OR SNAr >>
Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic
substitution >> Activated halo-benzenes OR SNAr >> Nucleophilic aromatic
substitution >> Activated halo-pyridines OR SNAr >> Nucleophilic
aromatic substitution >> Halo-pyrimidines by Protein binding by OECD
Domain
logical expression index: "y"
Similarity
boundary:Target:
CCCCCCN
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "z"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "aa"
Referential
boundary:The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.643
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.8
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 422.7 mg/kg bw
- Quality of whole database:
- The K2 data predicted us the QECD QSAR toolbox version 3.3
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: The prediction is done using OECD QSAR Toolbox version 3.3 considering log Kow as the discriptor of the predictions
- Principles of method if other than guideline:
- The prediction is done using OECD QSAR Toolbox version 3.3 considering log Kow as the discriptor of the predictions
- GLP compliance:
- no
- Test type:
- other: Estimated data
- Specific details on test material used for the study:
- Name: Hexylamine
Molecular Formula: C6H15N
Molecular Weight: 101.191 g/mole
SMILES:CCCCCCN - Species:
- rabbit
- Strain:
- not specified
- Sex:
- male/female
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Duration of exposure:
- 24 hrs
- Doses:
- No data available
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 470.93 mg/kg bw
- Based on:
- test mat.
- Mortality:
- No data available
- Clinical signs:
- No data available
- Body weight:
- No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 3 based on GHS criteria
- Conclusions:
- Based on the QSAR done using the OCED toolbox for hexylamine, it was estimated to have LD50 value of470.93 mg/kg bw cosidering the mortality effect on rabbits via dermal route. Thus it can be concluded that hexalmine is classified as acute toxicity category 3 via dermal route as per the new CLP regulation criteria.
- Executive summary:
Based on the QSAR done using the OCED toolbox for hexylamine, it was estimated to have LD50 value of 470.93 mg/kg bw cosidering the mortality effect on rabbits via dermal route. Thus it can be concluded that hexalmine is classified as acute toxicity category 3 via dermal route as per the new CLP regulation criteria.
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" or "e" or "f") and("g"
and(not
"h")) ) and(("i"
or "j" or "k" or "l" or "m" or "n") and("o"
and(not
"p")) ) and(("q"
or "r" or "s" or "t" or "u" or "v") and("w"
and(not
"x")) ) ) and
"y") and
"z") and("aa"
and "ab") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH2] by Organic
functional groups (US EPA)
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as Amine AND Primary aliphatic
amine AND Primary amine by Organic functional groups, Norbert Haider
(checkmol)
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 >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> P450 Mediated Activation to Acyl
Halides OR Acylation >> P450 Mediated Activation to Acyl Halides >>
1,1-Dihaloalkanes 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 >> Furans 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 >>
5-alkoxyindoles 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 >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Methylenedioxyphenyl OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-Michael addition 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 Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated ketones OR Michael addition >>
Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and
Quinone-type Chemicals >> Quinone-imines OR Michael addition >> Quinones
and Quinone-type Chemicals >> Quinones 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 >> Chemicals Activated
by P450 to Mono-aldehydes >> N-methylol derivates OR Schiff base formers
>> Chemicals Activated by P450 to Mono-aldehydes >> Thiazoles 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 >> Carbenium Ion Formation >> Alpha halo ethers
(including alpha halo thioethers) OR SN1 >> Carbenium Ion Formation >>
Diazoalkanes OR SN1 >> Carbenium Ion Formation >> Hydrazine OR SN1 >>
Carbenium Ion Formation >> N-Nitroso (alkylation) OR SN1 >> Carbenium
Ion Formation >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-SN1 OR SN1 >> Carbenium Ion Formation >> Pyrrolizidine
alkaloids 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 >>
Aromatic phenylureas OR SN1 >> Nitrenium Ion formation >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic nitro OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic phenylureas OR SN2 OR SN2 >> Direct Acting Epoxides and
related OR SN2 >> Direct Acting Epoxides and related >> Aziridines OR
SN2 >> Direct Acting Epoxides and related >> Epoxides OR SN2 >>
Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >>
1,2-Dihaloalkanes OR SN2 >> Episulfonium Ion Formation >> Mustards OR
SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of
Aliphatic Alkenes >> Halogenated polarised alkenes OR SN2 >>
Nitrosation-SN2 OR SN2 >> Nitrosation-SN2 >> Nitroso-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 OR SN2 >> SN2 at an sp3 Carbon atom
>> Alkyl carbamates OR SN2 >> SN2 at an sp3 Carbon atom >> Phosphates OR
SN2 >> SN2 at an sp3 Carbon atom >> Phosphonates OR SN2 >> SN2 at an sp3
Carbon atom >> Phosphonic esters OR SN2 >> SN2 at an sp3 Carbon atom >>
Sulfonates by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups (nested)
Domain
logical expression index: "m"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH2] by Organic
functional groups (US EPA)
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as Amine AND Primary aliphatic
amine AND Primary amine by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "p"
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 Very strong binder, OH
group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Primary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "r"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "s"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary:The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups (nested)
Domain
logical expression index: "u"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Amino, aliphatic attach [-NH2] by Organic
functional groups (US EPA)
Domain
logical expression index: "v"
Referential
boundary:The
target chemical should be classified as Amine AND Primary aliphatic
amine AND Primary amine by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "w"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "x"
Referential
boundary:The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving
group >> Azlactone OR Acylation >> Isocyanates and Related Chemicals OR
Acylation >> Isocyanates and Related Chemicals >> Carbodiimides OR
Acylation >> Isocyanates and Related Chemicals >> Ketenes OR Acylation
>> Isocyanates and Related Chemicals >> Thiocyanates-Acylation OR
Acylation >> Ring Opening Acylation OR Acylation >> Ring Opening
Acylation >> alpha-Lactams OR Michael addition OR Michael addition >>
Acid imides OR Michael addition >> Acid imides >> Acid imides-MA OR
Michael addition >> Polarised Alkenes OR Michael addition >> Polarised
Alkenes >> Polarised alkene - amides OR Michael addition >> Polarised
Alkenes >> Polarised alkene - esters OR Michael addition >> Polarised
Alkenes >> Polarised alkene - ketones OR Michael addition >> Polarised
Alkenes >> Polarised alkene - nitro OR Michael addition >> Polarised
Alkenes >> Polarised alkene - pyridines OR Michael addition >> Quinones
and Quinone-type Chemicals OR Michael addition >> Quinones and
Quinone-type Chemicals >> Pyranones (and related nitrogen chemicals) OR
Michael addition >> Quinones and Quinone-type Chemicals >>
Quinone-diimine OR Michael addition >> Quinones and Quinone-type
Chemicals >> Quinone-imine OR Schiff Base Formers OR Schiff Base Formers
>> Direct Acting Schiff Base Formers OR Schiff Base Formers >> Direct
Acting Schiff Base Formers >> 1-2-Dicarbonyls OR Schiff Base Formers >>
Direct Acting Schiff Base Formers >> Di-substituted alpha,
beta-unsaturated aldehydes OR Schiff Base Formers >> Direct Acting
Schiff Base Formers >> Mono-carbonyls OR SN2 OR SN2 >> Episulfonium Ion
Formation OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkane OR
SN2 >> Episulfonium Ion Formation >> Mustards OR SN2 >> Epoxides and
Related Chemicals OR SN2 >> Epoxides and Related Chemicals >> Aziridines
OR SN2 >> Epoxides and Related Chemicals >> Epoxides OR SN2 >> SN2
reaction at a nitrogen atom OR SN2 >> SN2 reaction at a nitrogen atom >>
Nitrosoureas (nitrogen) OR SN2 >> SN2 reaction at a sp2 carbon atom OR
SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised alkenes with a
halogen leaving group OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >>
SN2 reaction at a sulphur atom >> Disulfides OR SN2 >> SN2 reaction at a
sulphur atom >> Sulfoxides of disulfides OR SN2 >> SN2 reaction at a
sulphur atom >> Thiocyanates-SN2 OR SN2 >> SN2 reaction at a sulphur
atom >> Thiols OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2
reaction at sp3 carbon atom >> Alkyl diazo OR SN2 >> SN2 reaction at sp3
carbon atom >> Alkyl halides OR SN2 >> SN2 reaction at sp3 carbon atom
>> Allyl acetates and related chemicals OR SN2 >> SN2 reaction at sp3
carbon atom >> alpha-Halobenzyls (and related cyano, sulfate and
sulphonate subs. chem.) OR SN2 >> SN2 reaction at sp3 carbon atom >>
beta-Halo ethers OR SN2 >> SN2 reaction at sp3 carbon atom >>
Nitrosoureas (carbon) OR SN2 >> SN2 reaction at sp3 carbon atom >>
Phosphates OR SN2 >> SN2 reaction at sp3 carbon atom >> Phosphonates OR
SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates OR SN2 >> SN2
reaction at sp3 carbon atom >> Thiophosphates OR SNAr OR SNAr >>
Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic
substitution >> Activated halo-benzenes OR SNAr >> Nucleophilic aromatic
substitution >> Activated halo-pyridines OR SNAr >> Nucleophilic
aromatic substitution >> Halo-pyrimidines by Protein binding by OECD
Domain
logical expression index: "y"
Similarity
boundary:Target:
CCCCCCN
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "z"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.338
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.8
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 470.93 mg/kg bw
- Quality of whole database:
- The K2 data predicted us the QECD QSAR toolbox version 3.3
Additional information
Hexylamine is likely to be hazardous by oral and dermal route.
Acute oral toxicity:
Based on the data available for target Hexylamine(CAS no 111-26-2) and its read across amylamine (CAS no 110-58-7) are summarized as below
Based on the prediction done by using QSAR Toolbox 3.3.(2015), acute oral toxicity was estimated in rats by using Hexylamine orally by gavage. 50 % mortality observed at 422.78 mg/kg bw. Therefore, LD50 was estimated to be 422.78 mg/kg when rats were treated with Hexylamine orally by gavage.
In a study given by German Federal Ministry for the Environment, Nature Conservation and Nuclear Safety (1996), acute oral toxicity was evaluated in Wistar male rats by using Hexylamine orally by gavage and observed for 14 days. 50 % mortality was observed in treated male rats at 670 mg/kg bw. Therefore, LD50 was considered to be 670 mg/kg be when Wistar male rats were treated with hexylamine.
In a study given by U.S. Department of Commerce National Technical Information Service (1976) for read across, acute oral toxicity was evaluated in rats by using amylamine orally. 50 % mortality was observed in treated rats at 470 mg/kg bw. Therefore, LD50 was considered to be 470 mg/kg bw when rats were treated with amylamine orally.
Thus, based on weight of evidence for target Hexylamine(CAS no 111-26-2) and its read across amylamine (CAS no 110-58-7) is likely to be hazardous by oral route and as per CLP regulation classified under category III.
Acute dermal toxicity:
Based on the data available for target Hexylamine(CAS no 111-26-2) and its read across amylamine (CAS no 110-58-7) are summarized as below
Based on the prediction done by using QSAR Toolbox 3.3.(2015), acute dermal toxicity was estimated in male and female rabbits by using Hexylamine by occlusive application for 24 hours. 50 % mortality observed at 470.93 mg/kg bw. Therefore, LD50 was estimated to be 470.93 mg/kg when male and female rabbits were treated with Hexylamine by occlusive application for 24 hours.
In a study given by RTECS Chemical Inventory Data Base (2001), acute dermal toxicity was evaluated in rabbits by using Hexylamine by dermal application. 50 % mortality observed in treated rabbits at 318.48 mg/k bw . Therefore, LD50 was considered to be 318.48 mg/k bw when rabbits were treated with Hexylamine by dermal application.
In a study given by U.S. Department of Commerce National Technical Information Service (1976) for read across, acute dermal toxicity was evaluated in rabbits by using amylamine by dermal application. 50 % mortality was observed in treated rabbits at 1120 mg/kg bw. Therefore, LD50 was considered to be 1120 mg/kg bw when when rabbits were treated with Hexylamine by dermal application.
Thus, based on weight of evidence for target Hexylamine(CAS no 111-26-2) and its read across amylamine (CAS no 110-58-7) is likely to be hazardous by dermal route and as per CLP regulation classified under category III.
Justification for classification or non-classification
Based on the predicted data available for hexylamine it can be concluded that hexylamine is classified as acute category III via oral and dermal route as per the criteria of new CLP regulation.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.