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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
The skin sensitization potential of 1-(2-chloroethyl)pyrrolidine hydrochloride(7250-67-1) was estimate by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across1-(2-chloroethyl)pyrrolidine hydrochloride(7250-67-1)was predicted to be not sensitizing to the skin of Dunkin-Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Remarks:
- in vivo
- 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 OECD QSAR toolbox v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- No data avaliable
- Specific details on test material used for the study:
- Name of test material (as cited in study report): 1-(2-chloroethyl)pyrrolidine hydrochloride
Molecular Formula: C6-H12-Cl-N.Cl-H
Molecular Weight: 170.082g/mole
Smiles notation: N1(CCCl) CCCC1.Cl
Substance type: Organic
Physical state: not specified - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- female
- Details on test animals and environmental conditions:
- No data avaliable
- Route:
- intradermal and epicutaneous
- Vehicle:
- water
- Concentration / amount:
- Induction: 5% aquous solution (for injection and epicutaneous application)
- Day(s)/duration:
- 48hr
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- water
- Concentration / amount:
- 3%
- Day(s)/duration:
- 24hr
- No.:
- #2
- Route:
- epicutaneous, occlusive
- Vehicle:
- water
- Concentration / amount:
- 3%
- Day(s)/duration:
- 24hr
- No. of animals per dose:
- Total:18
Test group:12
Control group:6 - Details on study design:
- No data avaliable
- Challenge controls:
- yes
- Positive control substance(s):
- no
- Statistics:
- No data avaliable
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- test chemical
- Dose level:
- 3%
- No. with + reactions:
- 0
- Total no. in group:
- 12
- Clinical observations:
- No skin sensitization observed
- Remarks on result:
- no indication of skin sensitisation
- Reading:
- 1st reading
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- 3%
- No. with + reactions:
- 0
- Total no. in group:
- 12
- Clinical observations:
- No skin sensitization observed
- Remarks on result:
- no indication of skin sensitisation
- Reading:
- 2nd reading
- Hours after challenge:
- 24
- Group:
- test chemical
- Dose level:
- 3%
- No. with + reactions:
- 0
- Total no. in group:
- 12
- Clinical observations:
- No skin sensitization observed
- Remarks on result:
- no indication of skin sensitisation
- Reading:
- 2nd reading
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- 3%
- No. with + reactions:
- 0
- Total no. in group:
- 12
- Clinical observations:
- No skin sensitization observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The skin sensitization potential of 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) was predicted to be not sensitizing to the skin of Dunkin-Hartley guinea pig.
- Executive summary:
The skin sensitization potential estimated1-(2-chloroethyl)pyrrolidine hydrochloride(7250-67-1) by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across1-(2-chloroethyl)pyrrolidine hydrochloride(7250-67-1)was predicted to be not sensitizing to the skin of Dunkin-Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode 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 (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and "v" )
and "w" )
and ("x"
and (
not "y")
)
)
and ("z"
and "aa" )
)
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 >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines 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 >> Polarized Haloalkene Derivatives OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation
>> Quinones OR Radical OR Radical >> Generation of reactive oxygen
species OR Radical >> Generation of reactive oxygen species >> Thiols 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 (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 via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) >> N-Hydroxylamines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR
Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
N-Hydroxylamines 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, 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 OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Haloalkanes Containing Heteroatom 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 >> 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 ketones OR Schiff
base formers OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal >> Ethanolamines (including morpholine) OR Schiff base formers
>> Chemicals Activated by P450 to Glyoxal >> Ethylenediamines
(including piperazine) OR SN1 >> Nitrenium Ion formation OR SN1 >>
Nitrenium Ion formation >> Tertiary (unsaturated) heterocyclic amine OR
SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >>
Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds by DPRA
Cysteine peptide depletion
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Weak binder, NH2 group by Estrogen
Receptor Binding
Domain
logical expression index: "n"
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: "o"
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 >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Acylation >> Ring opening acylation OR Acylation >> Ring
opening acylation >> beta-Lactams 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 >> Cyanoalkenes 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: "p"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Alkaline Earth
OR Metalloids OR Metals OR Rare Earth OR Transition Metals by Groups of
elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 17 - Halogens Cl AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P OR Group
16 - Oxygen O OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group
17 - Halogens F OR Group 17 - Halogens I by Chemical elements
Domain
logical expression index: "u"
Similarity
boundary:Target:
Cl_ClCCN1CCCC1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
Similarity
boundary:Target:
Cl_ClCCN1CCCC1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "w"
Similarity
boundary:Target:
Cl_ClCCN1CCCC1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Pro-Schiff base formation OR
Pro-Schiff base formation >> Pro-cross linking Schiff base OR Pro-Schiff
base formation >> Pro-cross linking Schiff base >> Hexamine by
Respiratory sensitisation
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.228
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.89
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig and human for target chemical 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) and its structurally similar read across substancesN, N-diethylethanamine (121-44-8).The predicted data using the OECD QSAR toolbox and Danish QSAR has also been compared with the experimental data of read across.
The skin sensitization potential of 1-(2-chloroethyl)pyrrolidine hydrochloride(7250-67-1) was estimate by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across1-(2-chloroethyl)pyrrolidine hydrochloride(7250-67-1)was predicted to be not sensitizing to the skin of Dunkin-Hartley guinea pig.
Another prediction done using the Danish (Q) SAR Database, the skin sensitization was estimated to be negative on guinea pig and human for1-(2-chloroethyl)pyrrolidine hydrochloride Using Battery algorithm model of Danish QSAR, Allergic Contact Dermatitis for 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) estimated to be not sensitizing when applied to human and guinea pig skin.
Supported by experimental study conducted by union carbide corporation (CODING FORM FOR SRC INDEXING, OTS0515586, 1986.) to evaluate the skin sensitizing potential of read across substanceN, N-diethylethanamine (121-44-8) in guinea pig.The skin sensitization study of N, N-diethylethanamine (121-44-8) was performed in 20 male albino guinea pigs.In induction phase,0.1% solution in 0.75% saline in deionised water was given by intradermal route as After 3 weeks rest period, challenge application of same concentration was given. The Observations were made after challenge application. 8 animals were died during study .No skin sensitization reaction was observed in any animal .Hence it was considered thatN, N-diethylethanamine (121-44-8) was not skin sensitizing in guinea pig.
Thus based on the above predictions on 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) as well as its read across and applying weight of evidence, it can be concluded that1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) benzoate is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) can be considered as not classified for skin sensitization.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above annotations with the criteria of CLP regulation, 1-(2-chloroethyl)pyrrolidine hydrochloride (7250-67-1) can be considered as not classified for skin sensitization.
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