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EC number: 254-529-9 | CAS number: 39577-43-0
- 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
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Endpoint summary
Administrative data
Description of key information
The skin sensitization potential of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)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-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)was predicted to be non sensitizing to the skin of guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- 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 version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction is from OECD QSAR Toolbox version 3.3.
- GLP compliance:
- not specified
- Type of study:
- Buehler test
- Justification for non-LLNA method:
- Not specified.
- Specific details on test material used for the study:
- - Name of the test material: 1-(3-Chlorophenyl)-4-(3-chloropropyl)-piperazine
- IUPAc name: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
- Molceular weight: 273.205 g/mol
- Molecular Formula: C13H18Cl2N2
- Substance type: Organic
- Smiles: N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl - Species:
- guinea pig
- Strain:
- Pirbright-Hartley
- Sex:
- female
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Source: Charles River GmbH - Wiga, Kisslegg, FRG
- Age at study initiation: young adult
- Weight at study initiation: 320 - 410 g
- Housing: Makrolon, type IV cage, 5 animals per cage
- Diet (e.g. ad libitum): Kliba Labordiat 341 ad libitum
- Water (e.g. ad libitum): tap water ad libitum
- Acclimation period: 6 days before the beginning of the study in the laboratory for dermal toxicity
ENVIRONMENTAL CONDITIONS
- Temperature (°C): 20 - 24
- Humidity (%): 30 - 70%
- Photoperiod (hrs dark / hrs light): 12/12 - Route:
- epicutaneous, occlusive
- Vehicle:
- unchanged (no vehicle)
- Concentration / amount:
- 0.25 ml of undiluted test substance
- Day(s)/duration:
- 6 hour
- Route:
- epicutaneous, occlusive
- Vehicle:
- unchanged (no vehicle)
- Concentration / amount:
- 0.25 ml of undiluted test substance
- Day(s)/duration:
- 6 hour
- Details on study design:
- RANGE FINDING TESTS: Based on the results of a pre-test, 0.25 ml of undiluted test substance was chosen as the highest volume that can be applied without toxicity to the test animals. To ensure sufficient saturation of the gauze, the normal 6 layers were reduced to 3.
MAIN STUDYA
. INDUCTION EXPOSURE
- No. of exposures: 3
- Exposure period: 6 hours
- Test groups: one test group
- Control group: yes, no treatment on controls
- Site: anterior left flank
- Frequency of applications: one application per week; days 0, 7 and 14 on the same application area
- Duration: 6 hours
- Concentrations: undiluted test substance
B. CHALLENGE EXPOSURE
- No. of exposures: 1
- Day(s) of challenge: 14 days after the third induction
- Exposure period: 6 hours
- Test groups: one test group
- Control group: yes, untreated
- Site: right flank-
Concentrations: undiluted test substance
- Evaluation (hr after challenge): 24 and 48 hours after the removal of the patch - Challenge controls:
- 10 animals were used.
- Positive control substance(s):
- yes
- Remarks:
- historical data on alpha-hexylcinnamaldehyde
- Statistics:
- No data available.
- Reading:
- other: Challenge
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- undiluted test substance
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization effects were observed.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The skin sensitization potential of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)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-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)was predicted to be non sensitizing to the skin of guinea pig.
- Executive summary:
The skin sensitization potential of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)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-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)was predicted to be non sensitizing to the skin of guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "o" )
and "p" )
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and "u" )
)
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 SN1 OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR
SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by
OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> Nucleophilic
substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides by Protein binding by OASIS v1.3 ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl
halides by Protein binding by OECD ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines 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 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 Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Radical OR Radical >> Generation of reactive oxygen
species OR Radical >> Generation of reactive oxygen species >>
N,N-Dialkyldithiocarbamate Derivatives 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 via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Haloalcohols OR Radical >> Radical mechanism via ROS formation
(indirect) >> N-Hydroxylamines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion
species OR SN1 >> Alkylation after metabolically formed carbenium ion
species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >>
Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion
formation 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 >> N-Hydroxylamines OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters 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 >> Haloalcohols OR SN2 >> Alkylation by epoxide
metabolically formed after E2 reaction >> Monohaloalkanes OR SN2 >>
Alkylation, direct acting epoxides and related after cyclization OR SN2
>> Alkylation, direct acting epoxides and related after cyclization >>
Nitrogen 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 Derivatives 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 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates
OR SN2 >> Direct acting epoxides formed after metabolic activation OR
SN2 >> Direct acting epoxides formed after metabolic activation >>
Quinoline Derivatives OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation
>> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates 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 >> 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.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine AND SN2 AND SN2 >> SN2 at an sp3 Carbon atom AND
SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by
OECD ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure OR
Strong binder, OH group OR Weak binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aromatic amines OR Ketones by
Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Metalloids by
Groups of elements
Domain
logical expression index: "o"
Similarity
boundary:Target:
ClCCCN1CCN(c2cccc(Cl)c2)CC1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Similarity
boundary:Target:
ClCCCN1CCN(c2cccc(Cl)c2)CC1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic amines (Mucous
membrane irritation) Rank C by Repeated dose (HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Basesurface narcotics by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.245
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.31
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction and studies are based on in vivo experiments in guinea pig for target chemical disodium 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0 and its structurally similar read across substances Vinyl Pyrrolidone (88-12-0). The predicted data using the OECD QSAR toolbox have also been compared with the experimental data of read across .
The skin sensitization potential of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)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-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0)was predicted to be non sensitizing to the skin of guinea pig.
Supported by experimental data conducted byEUROPEAN COMMISSION JOINT RESEARCH CENTRE(European Union Risk Assessment Report 1-VINYL-2-PYRROLIDONE, RISK ASSESSMENT, 2003) on structurally similar read across substanceVinyl Pyrrolidone (88-12-0) on guinea pigs.The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance.In the study Vinyl Pyrrolidone was assessed for its possible contact allergenic potential. For this purpose Buehler test was performed on 20 guinea pigs. In induction phase 0.25 ml of test material was applied under an occlusive dressing to the flanks of, and held in place for 6 hours. The treatment occurred once per week on three successive weeks. Since test material was applied without use of a vehicle, the control group of 10 guinea pigs remained untreated. No signs of irritation and no systemic toxicity were observed during the induction phase. After 14 days of rest period. Challenge exposure was performed using 0.25 ml of test material .It was applied under an occlusive dressing to the opposite flanks of all treated and control animals for 6 hours . The application sites scored 24 and 48 hours after removal of the patches. No skin sensitization effects were observed. Therefore Vinyl Pyrrolidone (88-12-0) was considered to be non sensitizing in guinea pigs by Buehler test.
Thus based on the above predictions on 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) as well as its read across substances and applying weight of evidence, it can be concluded that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) can be considered as not classified for skin sensitization effects.
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-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (39577-43-0) can be considered as not classified for skin sensitization effects.
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