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EC number: 209-886-5 | CAS number: 596-49-6
- 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
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Prediction is done using QSAR Toolbox version 3.4
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- no
- Type of study:
- Buehler test
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- Name of test material (as cited in study report): Benzenemethanol, 4-(diethylamino)- alpha, alpha -bis 4-(diethylamino)phenyl -
Molecular formula:C31H43N3O
Molecular weight: 473.71g/mol
Smiles notation: OC(c(ccc(N(CC)CC)c1)c1)(c(ccc(N(CC)CC)c2)c2)c(ccc(N(CC)CC)c3)c3
Substance type: Organic
Physical State: Solid - Details on the study design:
- not specified
- Details on the study design:
- not specified
- Species:
- guinea pig
- Strain:
- Hartley
- Sex:
- not specified
- Details on test animals and environmental conditions:
- not specified
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- not specified
- Day(s)/duration:
- 48h
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- not specified
- Day(s)/duration:
- 48h
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 10
- Details on study design:
- not specified
- Challenge controls:
- not specified
- Positive control substance(s):
- not specified
- Vehicle:
- not specified
- Concentration:
- not specified
- No. of animals per dose:
- 10
- Details on study design:
- not specified
- Positive control substance(s):
- not specified
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- not sensitising
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The substance Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) is estimated to be not sensitizing to skin of Hartley guinea pig.
- Executive summary:
The skin sensitization for Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6)is estimated using OECD QSAR toolbox version 3.4. The test substance Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) is estimated to be not sensitizing to skin of Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((("a"
or "b" or "c" or "d") and("e"
and(not
"f")) ) and("g"
and "h") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND
Aromatic Carbon [C] AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA)
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Cation AND Tertiary amine AND Tertiary mixed amine by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl by Organic Functional groups
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Overlapping groups by Organic Functional groups
(nested)
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
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 >> Quinones and Trihydroxybenzenes 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 Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA
intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical
>> Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Amino Anthraquinones OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones and Trihydroxybenzenes OR SN1 OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >> Amino
Anthraquinones OR SN2 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
>> 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 by DNA binding by OASIS v.1.4
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.56
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.1
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
Skin sensitization behaviour of test compound Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6)have been summarized below by using data from prediction model based estimation and its read across substances.
OECD QSAR toolbox version 3.4 estimated the skin sensitization potential of test chemical Benzenemethanol, 4-(diethylamino)-alpha, alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) by Buehler test on Hartley guinea pigs. According to this prediction model, the test chemical failed to induce skin sensitization in guinea pigs. Thus the test compound Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) is estimated to be non-sensitizing to skin of Hartley guinea pigs.
The skin sensitization study was conducted by JOE DINARDO, Raleigh N, C; and ZOE DIANA DRAELOS in 2007 to observe the skin effects of similar read across substanceBasic violet 3 (CAS No:548-62-9). This test was carried out in guinea pig using modified Buehler and Klecak method for open Epicutaneous testing. For the induction phase, the left flanks of 10 albino guinea pigs were shaved and the dye test material applied three times weekly (Monday, Wednesday Friday) for three consecutive weeks. Each animal received 0.1 ml of the dye test material over a 1.8-cm circular area. Following the induction period, the guinea pigs entered the challenge phase. The challenge phase began after a two-week rest period when the right flank of each guinea pig was shaved and exposed to three different dye test material concentration (100%,50%, and 25% of the induction concentration).Twenty-four hours after the last induction and challenge application, the animals were depilated to clearly observe dermal reactions. The test sites were graded for erythema and edema 24 and 48 hours post-application using a four-point ordinal scale (0 = no reaction, 1 -- slight reaction, 2 = moderate reaction, 3 = severe reaction. A positive reaction was defined as an erythema/edema value during the challenge phase of at least one skin grade higher than during the last induction phase. No erythema/edema was observed after 24 and 48 hours post-application. Hence the test substance Basic violet 3(CAS No: 548-62-9) was considered as not sensitizing to the guinea pigs skin.
Local Lymph Node Assay was conducted on CBA/J female mice (50) byOPINION OF THE SCIENTIFIC COMMITTEE ON COSMETIC PRODUCTS AND NON-FOOD PRODUCTS (SCCNFP) 2004foranother similar read across substance Brilliant blue(CAS No: -3844-45-9) in accordance withOECD guideline 429to assess its sensitization potential. In this assay, on days 0, 1 and 2 the animals received 25 μl of one of the test preparations or vehicle on the dorsal surface of each ear. On day 5 all mice received intravenous injection of tritium labeled thymidine in phosphate buffered saline, and 5 hours later they were killed humanely and the draining auricular lymph nodes were removed. Single cell suspensions were prepared for each animal, appropriately treated and measured by liquid scintillation counting. The stimulation indices were less than 3 at all tested concentrations, hence an EC3 value could not be calculated. Hence the test chemical Brilliant blue(CAS No: -3844-45-9) was considered to be non-sensitizing inLocal Lymph Node Assay.
Thus the available data estimated by prediction model for target substance Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) as well as available data for read across substancesBasic violet 3 (CAS No:548-62-9)and Brilliant blue(CAS No: -3844-45-9) and applying weight of evidence approach suggests that the test chemical substance Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) is not likely to cause skin sensitization and thus can be classified as non-skin sensitizer.
Migrated from Short description of key information:
OECD QSAR toolbox version 3.4 estimated the skin sensitization potential of test chemical Benzenemethanol, 4-(diethylamino)-alpha, alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) by Buehler test on Hartley guinea pigs. According to this prediction model, the test chemical failed to induce skin sensitization in guinea pigs. Thus the test compound Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) is estimated to be non-sensitizing to skin of Hartley guinea pigs.
Justification for selection of skin sensitisation endpoint:
The substance Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) is estimated to be not sensitizing to skin of Hartley guinea pig.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test chemical substance Benzenemethanol, 4-(diethylamino)-alpha,alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6)and its read acrosssubstancesBasic violet 3 (CAS No:548-62-9)and Brilliant blue(CAS No: -3844-45-9) were observed in various studies. From the results obtained from these studies it is concluded that the chemical substance Benzenemethanol, 4-(diethylamino)-alpha, alpha-bis(4-(diethylamino)phenyl)- (CAS No: 596-49-6) was unable to cause skin sensitization and hence can be classified as non-skin sensitizing.
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