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EC number: 206-137-4 | CAS number: 303-26-4
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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 QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Common Name: Norchlorcyclizine
- IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Molecular weight: 286.804 g/mol
- Molecular formula: C17H19ClN2
- Substance type: Organic
- SMILES Notation: c1([C@@H](c2ccccc2)N2CCNCC2)ccc(Cl)cc1
- InChI: 1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
- Physical State: Solid (white to pale yellow) - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 112.764 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic algae was predicted 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4). EC50 growth rate value was estimated to be 112.764 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4) was likely to be not toxic to aquatic algae.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic algae was predicted 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4). EC50 growth rate value was estimated to be 112.764 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4) was likely to be not toxic to aquatic algae.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Secondary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by US-EPA New
Chemical Categories
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals AND Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes AND SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Narcotic Amine by Acute aquatic
toxicity MOA by OASIS
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found 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 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters OR Radical OR Radical >> Radical mechanism
via ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> N-Hydroxylamines OR SN1 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 SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting
epoxides and related OR SN2 >> Alkylation, direct acting epoxides and
related >> Epoxides and Aziridines OR SN2 >> Direct acting epoxides
formed after metabolic activation OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Quinoline Derivatives OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Specific Acetate Esters 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: "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 by
Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
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 >> Carbamates OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides 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: "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 by Protein binding by OECD
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Narcotic Amine by Acute aquatic
toxicity MOA by OASIS ONLY
Domain
logical expression index: "p"
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: "q"
Referential
boundary: The
target chemical should be classified as Primary and secondary aliphatic
amines by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.386
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.72
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic algae was predicted 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4). EC50 growth rate value was estimated to be 112.764 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4) was likely to be not toxic to aquatic algae.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 112.764 mg/L
Additional information
Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4) towards aquatic algae is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic algae was predicted 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4). EC50 growth rate value was estimated to be 112.764 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4) was likely to be not toxic to aquatic algae.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across piperazine (CAS: 110-85-0) from the J-CHeck, suggests that the Short term toxicity to algae study was carried out for 72 hrs. The study was performed according to OECD Guideline 201 (Alga, Growth Inhibition Test). On the basis of growth rate and AUG of the test organism algae,the 72 hrs EC50 values was determined to be 130 and 91 mg/l, respectively and NOEC values was determined to be 34 and 46 mg/l, respectively.Thus, based on the EC50 value (91 mg/l), it can be concluded that the piperazine (CAS: 110-85-0) can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 but since the read across substance is readily biodegradable, it can be considered as non-hazardous to aquatic organisms as per the CLP criteria.
Thus based on the effect concentrations which is in the range 110 mg/l to 116.794 mg/l give the conclusion that test substance 1-[(4-chlorophenyl)(phenyl)methyl]piperazine (CAS: 303-26-4) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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