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EC number: 218-441-4 | CAS number: 2152-64-9
- 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 N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
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
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride
- Molecular formula: C37H29N3.ClH
- Molecular weight: 552.118 g/mol
- Smiles notation: C(\c1ccc(Nc2ccccc2)cc1)(c1ccc(Nc2ccccc2)cc1)=C1/C=C\C(=N/c2ccccc2)C=C1.Cl
- InChl: 1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H
- Substance type: Organic
- Physical state: solid - Details on the study design:
- No data available
- Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Day(s)/duration:
- 48 hours
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- No data available
- Details on study design:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Clinical observations:
- No signs of sensiization was observed.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No signs of sensitization was observed.
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The substance N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 9 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "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 "v" )
and "w" )
and "x" )
and ("y"
and (
not "z")
)
)
and ("aa"
and "ab" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR Aryl
OR Azomethine OR Ketimine OR No functional group found by Organic
Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR Aryl
OR Azomethine OR Ketimine OR No functional group found OR Overlapping
groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, one aromatic
attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic
Carbon [C] OR Nitrogen, two or tree olefinic attach [>N-] OR No
functional group found OR Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amine OR Aromatic compound OR No
functional group found OR Secondary amine OR Secondary aromatic amine by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found AND Non-specific
AND Non-specific >> Incorporation into DNA/RNA, due to structural
analogy with nucleoside bases AND Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases >> Specific
Imine and Thione Derivatives AND Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Specific Imine and Thione Derivatives
AND SN1 AND SN1 >> Nucleophilic substitution on diazonium ions AND SN1
>> Nucleophilic substitution on diazonium ions >> Specific Imine and
Thione Derivatives 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 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines 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 Michael addition OR Michael
addition >> Quinone type compounds OR Michael addition >> Quinone type
compounds >> Quinone methides 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 Radical >> ROS formation after GSH depletion OR Radical >> ROS
formation after GSH depletion (indirect) OR Radical >> ROS formation
after GSH depletion (indirect) >> Quinoneimines OR Radical >> ROS
formation after GSH depletion >> Quinone methides OR SN1 >> Alkylation
after metabolically formed carbenium ion species OR SN1 >> Alkylation
after metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon Derivatives 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 >> 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 >> Polycyclic Aromatic Hydrocarbon
Derivatives OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon
atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives
by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 AND Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Non binder, impaired OH or NH2 group OR Non binder, without OH or NH2
group OR Weak binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "i"
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: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as Aldehydes by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
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 AND Exclusion rules not met AND Group All log Kow > 9 AND Group All
Melting Point > 200 C AND Group CN Aqueous Solubility < 0.0001 g/L AND
Group CN Aqueous Solubility < 0.1 g/L AND Group CN log Kow > 4.5 AND
Group CN log Kow > 5.5 AND Group CN Melting Point > 180 C AND Group CN
Molecular Weight > 290 g/mol AND Group CN Vapour Pressure < 0.001 Pa by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All log Kow <
-3.1 OR (!Undefined)Group All log Kow > 9 OR (!Undefined)Group All
Melting Point > 200 C OR (!Undefined)Group C Surface Tension > 62 mN/m
OR Group All log Kow < -3.1 OR Group C Aqueous Solubility < 0.0001 g/L
OR Group C Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol
OR Group C Vapour Pressure < 0.0001 Pa OR Group CHal log Kow > 4.5 OR
Group CN Molecular Weight > 540 g/mol by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Azide and triazene groups
(Genotox) OR Metals, oxidative stress (Nongenotox) OR o-phenylphenol
(Nongenotox) OR Structural alert for genotoxic carcinogenicity OR
Structural alert for nongenotoxic carcinogenicity OR Substituted
n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and
nongenotox) alerts by ISS
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Inorganic chemical AND Not
covered by current version of the decision tree AND Not known precedent
reproductive and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Di-substituted hydrocarbons
(24a) OR Known precedent reproductive and developmental toxic potential
OR Metal atoms were identified OR Metals (1a) OR Organophosphorus
compounds (1b) OR Toluene and small alkyl toluene derivatives (8a) by
DART scheme v.1.0
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not categorized AND Tamoxifen
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B by Repeated dose (HESS)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
No functional group found AND Secondary amine AND Secondary aromatic
amine by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, one aromatic
attach [-N] AND Aliphatic Nitrogen, two aromatic attach [-N-] AND
Aromatic Carbon [C] AND Nitrogen, two or tree olefinic attach [>N-] AND
No functional group found AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as days - weeks AND weeks - months
by Biodeg primary (Biowin 4) ONLY
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Not categorized by US-EPA New
Chemical Categories ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Mixture by Substance Type ONLY
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as DSSTOX AND ECHA PR AND EINECS
AND NICNAS AND REACH ECB AND TSCA AND US HPV Challenge Program by
Inventory Affiliation
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as METI Japan by Inventory
Affiliation
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.32
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.09
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studieshas been investigated for the test chemicalN-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs for target chemicalN-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) and its structurally similar read across substancesBasic Violet 3(CAS No: 548-62-9) and Octamethylcyclotetrasiloxane (CAS No: 556-67-2). .The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
The JOE DINARDO, Raleigh, NC and ZOE DIANA DRAELOS 2007 conducted an open epicutaneous testing (OET) ofstructurally similar read across substanceBasic Violet 3 (CAS No: 548-62-9) was performed by Buehler test and the Klecak method in 10 guinea pigs. In induction phase, induction given using0.1ml of 10% solution in polyethylene glycol (PG) on left flank (1.8-cm circular area) by topical application for three times weekly ( Monday, Wednesday Friday) for three consecutive weeks. 0.5%. 2,4-dinitrochlorobenzene (DNCB) in ethanol was used as positive control. In challenge phase, After 2 weeks rest period, challenge application given in dose concentration0.1ml of 10%, 5%, 2.5% in PG on right flank. Evaluation done at 24hr and 48 hr after challenge application. No indication of skin sensitization was observed. Hence it is considered that Basic Violet 3(CAS No: 548-62-9) was not skin sensitizing in guinea pig.
The above results were supported by the Magnusson-Kligman maximization test reported by the SCIENTIFIC COMMITTEE ON CONSUMER PRODUCTS (SCCP, 2005) conducted on 20 female Albino guinea pigs forstructurally similar read across substanceOctamethylcyclotetrasiloxane (CAS No: 556-67-2).During induction, guinea pigs were induced with 1% D4 in vehicle (paraffin oil) including Freund's complete adjuvant by intracutaneous injections and later topically by application of undiluted test compound for 48 h on the shaved neck and back area. After rest period of 14 days, the treated guinea pigs were challenged with undiluted and with 10% test substance were in with undiluted and with 10% test substance by closed patch test. Skin reactions were examined at 24 and 48 hours. Since no skin reaction were observed at any timepoint, the chemicalOctamethylcyclotetrasiloxane (CAS No: 556-67-2) was considered to be not sensitizing to the skin of Albino guinea pigs.
Thus on the basis of available data for thetarget chemicalN-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) and its structurally similar read across substancesBasic Violet 3(CAS No: 548-62-9) and Octamethylcyclotetrasiloxane (CAS No: 556-67-2),it can be concluded thatchemical N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) is unable to cause skin sensitization and considered as non skin sensitizer.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) and its structurally similar read across substances Basic Violet 3(CAS No: 548-62-9) and Octamethylcyclotetrasiloxane (CAS No: 556-67-2) were observed in various studies. From the results obtained from these studies it is concluded that the chemical N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS No: 2152-64-9) is not likely to cause skin sensitization and hence can be classified as non skin sensitizer.
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