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EC number: 230-660-7 | CAS number: 7250-67-1
- 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
LD50 was estimated to be 2629 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 1-(2-chloroethyl)pyrrolidine hydrochloride by gavage.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 401 (Acute Oral Toxicity)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- 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: Pyrrolidinoethyl chloride
- IUPAC name: 1-(2-chloroethyl)pyrrolidine hydrochloride
- Molecular formula: C8H9Cl3O
- Molecular weight: 227.517 g/mol
- Substance type: organic - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 2629 mg/kg bw
- No. of animals per sex per dose:
- 5
- Control animals:
- no
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 2 629 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 2629 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 1-(2-chloroethyl)pyrrolidine hydrochloride by gavage.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 1-(2-chloroethyl)pyrrolidine hydrochloride. The LD50 was estimated to be 2629 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 1-(2-chloroethyl)pyrrolidine hydrochloride by gavage.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 6 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 (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and "aa" )
and ("ab"
and "ac" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines AND Not
categorized by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkyl halide OR No functional
group found OR Pyrrolidine OR Saturated heterocyclic amine OR Saturated
heterocyclic fragment by Organic Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkyl halide OR No functional
group found OR Overlapping groups OR Pyrrolidine OR Saturated
heterocyclic amine OR Saturated heterocyclic fragment by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Amino, aliphatic attach [-N<] OR Chlorine,
aliphatic attach [-Cl] OR No functional group found by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alkyl chloride OR Alkyl halide
OR Amine OR Halogen derivative OR Heterocyclic compound OR No functional
group found OR Tertiary aliphatic amine OR Tertiary amine by Organic
functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found AND SN2 AND SN2
>> Alkylation, direct acting epoxides and related after cyclization AND
SN2 >> Alkylation, direct acting epoxides and related after cyclization
>> Nitrogen Mustards by DNA binding by OASIS v.1.3
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 >> Quinones OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base
formation >> Dicarbonyl compounds OR AN2 >> Schiff base formation >>
Polarized Haloalkene Derivatives 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 for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR AN2 >> Shiff base formation for aldehydes >> Haloalkane
Derivatives with Labile Halogen OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR
AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Polarized Haloalkene Derivatives OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Conjugated Nitro
Compounds OR Radical >> Radical mechanism via ROS formation (indirect)
>> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism
via ROS formation (indirect) >> Quinones OR SN1 OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Conjugated Nitro Compounds OR SN2 >> Acylation involving a leaving group
OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen 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 by epoxide metabolically
formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction >> Monohaloalkanes 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 P450-mediated metabolic activation OR
SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation >> Haloalkenes with
Electron-Withdrawing Groups OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Haloalkane Derivatives with Labile
Halogen OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom >> Monohaloalkanes 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 after carbenium ion formation OR SN2 >> Nucleophilic
substitution after carbenium ion formation >> Monohaloalkanes 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 sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and
activated sp2 carbon atom >> Polarized Haloalkene Derivatives by DNA
binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found AND SN1 AND SN1
>> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic
tertiary amines AND SN2 AND SN2 >> Episulfonium Ion Formation AND SN2 >>
Episulfonium Ion Formation >> Mustards by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones
OR SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of
Aliphatic Alkenes >> Halogenated polarised alkenes 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 >> Phosphonic esters by DNA binding
by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
AND Non binder, without OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found AND SN2 AND SN2
>> Nucleophilic substitution at sp3 carbon atom AND SN2 >> Nucleophilic
substitution at sp3 carbon atom >> Alkyl halides by Protein binding by
OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as 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 >> Cyanoalkenes OR Nucleophilic
addition OR Nucleophilic addition >> Addition to carbon-hetero double
bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds
>> Ketones OR Schiff base formation OR Schiff base formation >> Schiff
base formation with carbonyl compounds OR Schiff base formation >>
Schiff base formation with carbonyl compounds >> Aldehydes by Protein
binding by OASIS v1.3
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 Highly reactive (GSH) OR Highly
reactive (GSH) >> 3-Alken-2-ones (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 High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as > 100 days OR 10 to 100 days by
Ultimate biodeg
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aliphatic amines (Mucous
membrane irritation) Rank C OR Aliphatic nitriles (Hepatotoxicity) Rank
B OR Aliphatic/Alicyclic hydrocarbons (Alpha 2u-globulin nephropathy)
Rank C OR Perhexiline (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg AND
Exclusion rules not met by Skin irritation/corrosion Exclusion rules by
BfR
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR
Group All Melting Point > 200 C OR Group CN Aqueous Solubility < 0.1 g/L
OR Group CN Melting Point > 180 C OR Group CN Molecular Weight > 290
g/mol OR Group CN Vapour Pressure < 0.001 Pa by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as No alert found by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aliphatic halogen OR Alkyl (C<5)
or benzyl ester of sulphonic or phosphonic acid OR
H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus)
alerts by ISS
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Moderate AND Not calculated by
Hydrolysis half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.249
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.2
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 629 mg/kg bw
- Quality of whole database:
- Data is klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, 1-(2-chloroethyl)pyrrolidine hydrochloride has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in mice and rats for 1-(2-chloroethyl)pyrrolidine hydrochloride.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 1-(2-chloroethyl)pyrrolidine hydrochloride. The LD50 was estimated to be 2629 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 1-(2-chloroethyl)pyrrolidine hydrochloride by gavage.
In a another experimental study conducted by Smythet al(American Industrial Hygiene Association Journal, 30:5, 470-476, 1969)) on structurally similarread across aluminium triisopropanolate (CAS no 555-31-7), rats were treated with treated withaluminium triisopropanolate orally. 50 % mortality was observed at11300mg/kg bw. Therefore, LD 50 was considered to be 11300 mg/kg/bw (7000- 18300) when rats were treated withaluminium triisopropanolate orally.
also further supported by experimental study summarized by U.S. National Library of Medicine ( ChemIDplusA TOXNET Database, 2017 ) on structurally similarread across Triethyl phosphate ( 122-52-1), mice were treated withTriethyl phosphate orally. 50 % mortality was observed at3720mg/kg bw. Ataxia, Lungs, Thorax, Or Respiration: Respiratory Stimulation was observed. Therefore,LD50 was considered to be3720 mg/kg when mice were treated withTriethyl phosphate orally.
Thus, based on the above studies and predictions on , 1-(2-chloroethyl)pyrrolidine hydrochloride and its read across substances and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, , 1-(2-chloroethyl)pyrrolidine hydrochloride can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on , 1-(2-chloroethyl)pyrrolidine hydrochloride and its read across substances and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, , 1-(2-chloroethyl)pyrrolidine hydrochloride can be “Not classified” for acute oral toxicity.
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