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EC number: 203-406-8 | CAS number: 106-52-5
- 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 toxicity: oral
Acute oral LD50 value for
the test substance 1-methylpiperidin-4-ol was estimated to be 2119 mg/kg
bw for rats.
Acute
toxicity: inhalation
The
study does not needs to be conducted because exposure of humans via
inhalation is not likely taking into account the vapour pressure of the
substance and/or the possibility of exposure to aerosols, particles or
droplets of inhalable size.
Acute
toxicity: dermal
Acute
dermal LD50 value for the test substance 1-methylpiperidin-4-ol was
estimated to be 2526.7 mg/kg bw for rabbits.
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 from QSAR Toolbox 3.4. and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: No data
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 1-methylpiperidin-4-ol
- Molecular formula: C6H13NO
- Molecular weight: 115.175 g/mol
- Substance type: Organic
- Physical state: Liquid - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Route of administration:
- oral: unspecified
- Vehicle:
- water
- Details on oral exposure:
- No data avaiable
- Doses:
- No data avaiable
- No. of animals per sex per dose:
- No data
- Control animals:
- not specified
- Details on study design:
- No data avaiable
- Statistics:
- No data avaiable
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 119 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- 50 % mortality observed
- Clinical signs:
- No data avaiable
- Body weight:
- No data avaiable
- Gross pathology:
- No data avaiable
- Other findings:
- No data avaiable
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Acute oral LD50 value for the test substance 1-methylpiperidin-4-ol was estimated to be 2119 mg/kg bw for rats.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 considering the five closest read across substances, the acute oral toxicity was predicted for target substance 1-methylpiperidin-4-ol (CAS no. 106 -52 -5). LD50 value was estimated to be 2119 mg/kg bw for rats . Based on this value it can be concluded that the substance 1-methylpiperidin-4-ol is considered to be non-toxic to rats and does not classify under Acute oral toxic category as per CLP regulation.
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") and("f"
and(not
"g")) ) and("h"
and(not
"i")) ) and("j"
and(not
"k")) ) and("l"
and(not
"m")) ) and("n"
and(not
"o")) ) and
"p") and
"q") and("r"
and(not
"s")) ) and
"t") and
"u") and("v"
and(not
"w")) ) and
"x") and("y"
and(not
"z")) ) and("aa"
and(not
"ab")) ) and
"ac") and
"ad") and
"ae") and
"af") and("ag"
and "ah") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Alcohol AND Piperidine AND
Saturated heterocyclic amine AND Saturated heterocyclic fragment by
Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Alcohol AND Overlapping groups
AND Piperidine AND Saturated heterocyclic amine AND Saturated
heterocyclic fragment by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Hydroxy, aliphatic attach [-OH] by Organic
functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as Alcohol AND Amine AND
Heterocyclic compound AND Hydroxy compound AND Secondary alcohol AND
Tertiary aliphatic amine AND Tertiary amine by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary:The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Flavonoids OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Nucleophilic addition reaction with
cycloisomerization OR AN2 >> Nucleophilic addition reaction with
cycloisomerization >> Hydrazine Derivatives OR AN2 >> Schiff base
formation OR AN2 >> Schiff base formation >> Dicarbonyl compounds OR AN2
>> Schiff base formation by aldehyde formed after metabolic activation
OR AN2 >> Schiff base formation by aldehyde formed after metabolic
activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Non-covalent interaction >> DNA intercalation
>> Aminoacridine DNA Intercalators OR Non-covalent interaction >> DNA
intercalation >> Coumarins OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR Non-covalent interaction >> DNA
intercalation >> Quinolone Derivatives OR Non-covalent interaction >>
DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical OR
Radical >> Generation of ROS by glutathione depletion (indirect) OR
Radical >> Generation of ROS by glutathione depletion (indirect) >>
Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism by ROS
formation OR Radical >> Radical mechanism by ROS formation (indirect) or
direct radical attack on DNA OR Radical >> Radical mechanism by ROS
formation (indirect) or direct radical attack on DNA >> Organic Peroxy
Compounds OR Radical >> Radical mechanism by ROS formation >>
Five-Membered Aromatic Nitroheterocycles OR Radical >> Radical mechanism
by ROS formation >> Quinoxaline-Type 1,4-Dioxides OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) >> C-Nitroso Compounds OR Radical >> Radical mechanism via
ROS formation (indirect) >> Conjugated Nitro Compounds OR Radical >>
Radical mechanism via ROS formation (indirect) >> Coumarins OR Radical
>> Radical mechanism via ROS formation (indirect) >> Diazenes and
Azoxyalkanes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Flavonoids OR Radical >> Radical mechanism via ROS
formation (indirect) >> Fused-Ring Nitroaromatics OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via
ROS formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> N-Hydroxylamines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> p-Substituted
Mononitrobenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Quinones and Trihydroxybenzenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Thiols OR Radical >> ROS formation after GSH
depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Haloalcohols OR SN1 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN1 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1
>> Direct nucleophilic attack on diazonium cation (DNA alkylation) OR
SN1 >> Direct nucleophilic attack on diazonium cation (DNA alkylation)
>> Diazenes and Azoxyalkanes OR SN1 >> Nucleophilic attack after
carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium
ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
carbenium ion formation >> Pyrrolizidine Derivatives 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 >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> N-Hydroxylamines OR SN1 >> Nucleophilic
attack after nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after nitrosonium cation
formation OR SN1 >> Nucleophilic attack after nitrosonium cation
formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Conjugated Nitro
Compounds OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution
after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
N-Hydroxylamines OR SN2 >> Acylation >> Specific Acetate Esters OR SN2
>> Acylation involving a leaving group after metabolic activation OR SN2
>> Acylation involving a leaving group after metabolic activation >>
Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation OR SN2 >>
Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction
OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction
>> Haloalcohols 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 and Sulfur Mustards OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom >> Sulfonates and Sulfates OR SN2 >> Alkylation, ring opening SN2
reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and
Five-Membered Lactones OR SN2 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Coumarins OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Quinoline Derivatives OR SN2 >>
Direct nucleophilic attack on diazonium cation OR SN2 >> Direct
nucleophilic attack on diazonium cation >> Hydrazine Derivatives OR SN2
>> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR
SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives 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.1.4
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "i"
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 >> Sulfonylureas 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 >>
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 No alert found 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 >> Carbenium
Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes 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 SN2 OR SN2 >>
Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >>
Mustards OR SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >>
Epoxidation of Aliphatic Alkenes >> Halogenated polarised alkenes 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 >> Sulfonates by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) ester group OR Acylation >>
Acylation involving an activated (glucuronidated) ester group >>
Arenecarboxylic Acid Esters OR Acylation >> Direct acylation involving a
leaving group OR Acylation >> Direct acylation involving a leaving group
>> Anhydrides (sulphur analogues of anhydrides) OR Acylation >> Direct
acylation involving a leaving group >> Carbamates OR Acylation >>
Direct acylation involving a leaving group >> Carboxylic Acid Amides OR
Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides
OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Acylation >>
Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or
thiolysis >> Carbamates OR Acylation >> Ring opening acylation OR
Acylation >> Ring opening acylation >> beta-Lactams OR AN2 OR AN2 >>
Formaldehyde releaser (abiotic) OR AN2 >> Formaldehyde releaser
(abiotic) >> Hexahydrotriazine Derivatives OR AN2 >> Michael addition to
activated double bonds OR AN2 >> Michael addition to activated double
bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2
>> Michael type addition to activated double bond of pyrimidine bases OR
AN2 >> Michael type addition to activated double bond of pyrimidine
bases >> Pyrimidines and Purines OR AN2 >> Michael-type addition to
activated double bonds in vinyl pyridines OR AN2 >> Michael-type
addition to activated double bonds in vinyl pyridines >> Ethenyl
Pyridines OR AN2 >> Michael-type addition to quinoid structures OR AN2
>> Michael-type addition to quinoid structures >> Carboxylic Acid
Amides OR AN2 >> Michael-type addition to quinoid structures >>
N-Substituted Aromatic Amines OR AN2 >> Michael-type addition to quinoid
structures >> Substituted Anilines OR AN2 >> Michael-type addition to
quinoid structures >> Substituted Phenols OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles (hypothesized) OR AN2 >> Nucleophilic addition to
pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles
(hypothesized) >> Heterocyclic Aromatic Amines OR AN2 >> Schiff base
formation with carbonyl group of pyrimidine and purine bases OR AN2 >>
Schiff base formation with carbonyl group of pyrimidine and purine bases
>> Pyrimidines and Purines OR Michael addition OR Michael addition >>
Michael addition on conjugated systems with electron withdrawing group
OR Michael addition >> Michael addition on conjugated systems with
electron withdrawing group >> alpha,beta-Carbonyl compounds with
polarized double bonds OR Michael addition >> Michael addition on
conjugated systems with electron withdrawing group >> Conjugated systems
with electron withdrawing groups OR Michael addition >> Michael
addition on polarised Alkenes OR Michael addition >> Michael addition on
polarised Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines,
pyrimidines or triazines OR Michael addition >> Michael addition on
polarised Alkenes >> Polarised Alkenes - sulfones OR Nucleophilic
addition OR Nucleophilic addition >> Addition to carbon-hetero double
bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds
>> Ketones OR Radical reactions OR Radical reactions >> ROS Generation
OR Radical reactions >> ROS Generation >> Sterically Hindered Piperidine
Derivatives OR Radical reactions >> ROS generation and direct attack of
hydroxyl radical to the C8 position of nucleoside base OR Radical
reactions >> ROS generation and direct attack of hydroxyl radical to the
C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR Schiff
base formation OR Schiff base formation >> Direct acting Schiff base
formers OR Schiff base formation >> Direct acting Schiff base formers >>
1,2-Dicarbonyls and 1,3-Dicarbonyls OR Schiff base formation >> Schiff
base formation with carbonyl compounds OR Schiff base formation >>
Schiff base formation with carbonyl compounds >> Aromatic carbonyl
compounds OR SE reaction (CYP450-activated heterocyclic amines) OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SN2 OR SN2 >> Interchange reaction with
sulphur containing compounds OR SN2 >> Interchange reaction with sulphur
containing compounds >> Thiols and disulfide compounds OR SN2 >>
Nucleophilic substitution on benzilyc carbon atom OR SN2 >> Nucleophilic
substitution on benzilyc carbon atom >> alpha-Activated benzyls OR SN2
>> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3
carbon atom >> Activated alkyl esters and thioesters OR SN2 >> SN2
reaction at a sulfur atom OR SN2 >> SN2 reaction at a sulfur atom >>
Thiocyanates OR SN2 Ionic OR SN2 Ionic >> Nucleophilic substitution at
protein disulfide bonds involving S-nucleophiles OR SN2 Ionic >>
Nucleophilic substitution at protein disulfide bonds involving
S-nucleophiles >> Thiourea compounds OR SNAr OR SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds OR SNAr
>> Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds >> Activated aryl and heteroaryl compounds OR SR reaction
(peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "m"
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 Michael addition OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Pyranones (and related nitrogen
chemicals) OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >>
SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals
by Protein binding by OECD
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as Moderately reactive (GSH) OR
Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) by Protein
binding potency
Domain
logical expression index: "p"
Referential
boundary:The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "r"
Referential
boundary:The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "s"
Referential
boundary:The
target chemical should be classified as Group 15 - Phosphorus P OR Group
16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens Cl OR
Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At by Chemical
elements
Domain
logical expression index: "t"
Similarity
boundary:Target:
CN1CCC(O)CC1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Similarity
boundary:Target:
CN1CCC(O)CC1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
Referential
boundary:The
target chemical should be classified as Stable form by Tautomers unstable
Domain
logical expression index: "w"
Referential
boundary:The
target chemical should be classified as Lactim form by Tautomers unstable
Domain
logical expression index: "x"
Referential
boundary:The
target chemical should be classified as weeks - months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "y"
Referential
boundary:The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "z"
Referential
boundary:The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Opioid receptor binders:Morphine- like
derivatives (6a-1 to 6) OR Opioid receptor binders:Morphine- like
derivatives (6a-1 to 6) >> Morphine- like derivatives OR Piperazine-,
dioxane-, morpholine-, tetrahydrothiopyran-like derivatives and
cyclohexanamine (17c) by DART scheme v.1.0
Domain
logical expression index: "aa"
Referential
boundary:The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ab"
Referential
boundary:The
target chemical should be classified as Group All Melting Point > 200 C
OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 by
Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ac"
Similarity
boundary:Target:
CN1CCC(O)CC1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "ad"
Referential
boundary:The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "ae"
Referential
boundary:The
target chemical should be classified as Narcotic Amine by Acute aquatic
toxicity MOA by OASIS ONLY
Domain
logical expression index: "af"
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: "ag"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.591
Domain
logical expression index: "ah"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.431
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 119 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR Toolbox 3.4 (2016)
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because exposure of humans via inhalation is not likely taking into account the vapour pressure of the substance and/or the possibility of exposure to aerosols, particles or droplets of an inhalable size
Reference
Endpoint conclusion
- Quality of whole database:
- The study does not needs to be conducted because exposure of humans via inhalation is not likely taking into account the vapour pressure of the substance and/or the possibility of exposure to aerosols, particles or droplets of inhalable size.
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- Type of information:
- calculation (if not (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:
- Prediction is done using QSAR Toolbox version 3.4 and the supporting QMRF report has been attached
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 1-methylpiperidin-4-ol
- Molecular formula: C6H13NO
- Molecular weight: 115.175 g/mol
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data avaialble
- Type of coverage:
- not specified
- Vehicle:
- not specified
- Details on dermal exposure:
- No data avaialble
- Duration of exposure:
- 24 hours
- Doses:
- No data
- No. of animals per sex per dose:
- No data
- Control animals:
- not specified
- Details on study design:
- No data avaialble
- Statistics:
- No data avaialble
- Preliminary study:
- No data avaialble
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 526.7 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data avaialble
- Clinical signs:
- No data avaialble
- Body weight:
- No data avaialble
- Gross pathology:
- No data avaialble
- Other findings:
- No data avaialble
- Interpretation of results:
- not classified
- Conclusions:
- Acute dermal LD50 value for the test substance 1-methylpiperidin-4-ol was estimated to be 2526.7 mg/kg bw for rabbits.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 considering the five closest read across substances, the acute dermal toxicity was predicted for target substance 1-methylpiperidin-4-ol (CAS no. 106 -52 -5). LD50 value was estimated to be 2526.7 mg/kg bw for rabbits . Based on this value it can be concluded that the substance 1-methylpiperidin-4-ol is considered to be non-toxic to rabbit and does not classify under Acute dermal toxic category as per CLP regulation.
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" )
and ("f"
and (
not "g")
)
)
and "h" )
and ("i"
and (
not "j")
)
)
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and ("u"
and (
not "v")
)
)
and ("w"
and "x" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol AND Piperidine AND
Saturated heterocyclic amine AND Saturated heterocyclic fragment by
Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol AND Overlapping groups
AND Piperidine AND Saturated heterocyclic amine AND Saturated
heterocyclic fragment by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino,
aliphatic attach [-N<] AND Hydroxy, aliphatic attach [-OH] by Organic
functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alcohol AND Amine AND
Heterocyclic compound AND Hydroxy compound AND Secondary alcohol AND
Tertiary aliphatic amine AND Tertiary amine by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND 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 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 No alert
found 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 by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Radical mechanism OR Radical
mechanism >> ROS generation OR Radical mechanism >> ROS generation >>
Sterically Hindered Piperidine Derivatives by Protein binding alerts for
Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 15 - Phosphorus P by Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Phenol Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by Keratinocyte gene expression
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as High gene expression OR High
gene expression >> N-Acylamides by Keratinocyte gene expression
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Amides OR Nitriles,
Polyaliphatic by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Primary amines OR Secondary
amines by OECD HPV Chemical Categories
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.38
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.0597
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Dose descriptor:
- LD50
- Value:
- 2 526.7 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR Toolbox 3.4 (2016)
Additional information
Acute toxicity: oral
Predicted data for the test chemical 4-Piperidinol, 1-methyl- (CAS No. 106-52-5) and the studies of its read across substances were reviewed to summarize the following information:
Based on the prediction done using the OECD QSAR toolbox version 3.4 considering the five closest read across substances, the acute oral toxicity was predicted for target substance 1-methylpiperidin-4-ol (CAS no. 106 -52 -5). LD50 value was estimated to be 2119 mg/kg bw for rats .
In supporting study for RA (CAS No.109-01-3), Acute oral toxicity of 1-methylpiperazine was studied in rats. 50 % mortality was observed in treated rats at 2560 mg/kg bw. Therefore, acute oral LD50 was determined to be 2560 mg/kg bw.
In a study given by European Chemicals Bureau IUCID Data set (2000) for read across (CAS 105-59-9), acute oral toxicity was evaluated in five Carworth–Wistar rats by using Ethanol, 2.2’-(methylimino)bis- (MDEA) in the concentration in a logarithmic series. 50 % mortality observed in treated rats at 4780 mg/kg bw. Therefore, LD50 was considered to be 4780 mg/kg bw when Carworth–Wistar rats were treated with Ethanol, 2.2’-(methylimino)bis- (MDEA) orally by gavage.
In the above similar IUCID Data set for read across (CAS 105-59-9), acute oral toxicity was evaluated in rats by using Ethanol, 2.2’-(methylimino)bis- (MDEA) in the concentration of 4680 mg/kg bw. 50 % mortality observed in treated rats at 4680 mg/kg bw. Therefore, LD50 was considered to be 4680 mg/kg bw when rats were treated with Ethanol, 2.2’-(methylimino)bis- (MDEA) orally.
Thus, based on weight of evidence for target 4-piperidinol, 1-methyl-(CAS no 106-52-5) and its structurally related read across substances, the target substance is likely to be non hazardous and does not classify under Acute oral toxic category as per CLP regulation.
Acute toxicity: inhalation
Acute
toxicity: dermal
Predicted
data for the test chemical 4-Piperidinol, 1-methyl- (CAS No. 106-52-5)
and the studies of its read across substances were reviewed to summarize
the following information:
Based on the prediction done using the OECD QSAR toolbox version 3.4 considering the five closest read across substances, the acute dermal toxicity was predicted for target substance 1-methylpiperidin-4-ol (CAS no. 106 -52 -5). LD50 value was estimated to be 2526.7 mg/kg bw for rabbits.
In a study given by European Chemicals Bureau IUCID Data set (2000) for read across (CAS 105-59-9), for dermal toxicity study, rabbits were treated with Ethanol, 2.2’-(methylimino)bis- (MDEA) in the concentration of 2000 mg/kg bw dermally. No mortality observed in treated rabbits. Sluggishness, unsteady gait, emaciation and prostration were observed after application of undiluted MDEA in treated rabbits but, surviving animals recovered during the observation period. Therefore, LD50 was considered to be > 2000 mg/kg bw when rabbits were treated with Ethanol, 2.2’-(methylimino)bis- (MDEA) dermally.
In the above similar IUCID Data set for read across (CAS 105-59-9), In dermal toxicity study,4 male New Zealand albino rabbits were treated with Ethanol, 2.2’-(methylimino)bis- (MDEA) in the concentration of 5990 mg/kg bw dermally. No mortality observed in treated rabbits. Therefore, LD50 was considered to be > 5990 mg/kg bw when 4 male New Zealand albino rabbits were treated with Ethanol, 2.2’-(methylimino)bis- (MDEA) dermally.
Thus, based on weight of evidence for target 4-piperidinol, 1-methyl-(CAS no 106-52-5) and its structurally related read across substances, the target substance is likely to be non hazardous and does not classify under Acute dermal toxic category as per CLP regulation.
Justification for classification or non-classification
Based on weight of evidence approach for target 4-piperidinol, 1-methyl-(CAS no 106-52-5) and its structurally related read across substances (CAS no 109 -01 -3 and 105-59-9) it is likely to be non hazardous for acute oral and dermal toxicity.
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