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Description of key information

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records
Reference
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

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

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.

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
Reference
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

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

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.

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.