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EC number: 240-005-7 | CAS number: 15876-39-8
- 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 Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8) was predicted to be not sensitizing to the skin of guinea pig.
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:
- Data is from OECD QSAR toolbox v3.4 and the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4 .
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- No data available.
- Specific details on test material used for the study:
- Name of test material (as cited in study report):Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate]
- Molecular formula :C20H8Br4O5.2/3Al
- Molecular weight :1991.5992 g/mol
- InChl :1S/3C20H8Br4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6
- Substance type: Organic
- Physical state: Solid - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available.
- No. of animals per dose:
- 10
- Details on study design:
- No data available.
- Challenge controls:
- No data available.
- Positive control substance(s):
- not specified
- Statistics:
- No data available.
- Positive control results:
- No data available.
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- No skin sensitization reaction was observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Negative
- Conclusions:
- The skin sensitization potential of Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8) was predicted to be not sensitizing to the skin of guinea pig.
- Executive summary:
The skin sensitization potential of Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8) was predicted to be not sensitizing to the skin of guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Phenols (Chronic toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Aryl halide AND
Carboxylic acid AND Fused carbocyclic aromatic AND Fused saturated
heterocycles AND Phenol AND Xanthene by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Phenols by Protein binding by OASIS
v1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "e"
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 and Trihydroxybenzenes OR AN2 >> Nucleophilic
addition reaction with cycloisomerization OR AN2 >> Nucleophilic
addition reaction with cycloisomerization >> Hydrazine Derivatives OR
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Quinones and
Trihydroxybenzenes OR Radical 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) >> Coumarins OR
Radical >> Radical mechanism via ROS formation (indirect) >> Hydrazine
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Quinones and Trihydroxybenzenes OR Radical >> ROS formation after GSH
depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines OR SN2 OR SN2 >> Alkylation OR SN2 >>
Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
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
>> Haloalkanes Containing Heteroatom OR SN2 >> Direct acting epoxides
formed after metabolic activation OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Coumarins OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Quinoline Derivatives OR
SN2 >> Direct nucleophilic attack on diazonium cation OR SN2 >> Direct
nucleophilic attack on diazonium cation >> Hydrazine Derivatives OR SN2
>> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated
carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR 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 >> Alkyl phenols OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Hydroquinones OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >>
Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
aromatic amine by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Phenols by Protein binding by OASIS
v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) sulfonamide group OR Acylation
>> Acylation involving an activated (glucuronidated) sulfonamide group
>> Arenesulfonamides OR Acylation >> Direct acylation involving a
leaving group OR Acylation >> Direct acylation involving a leaving group
>> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation
>> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >>
Dithioesters OR AN2 >> Michael addition to activated double bonds OR
AN2 >> Michael addition to activated double bonds >>
alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael
addition to alpha, beta-unsaturated acids and esters OR AN2 >> Michael
addition to alpha, beta-unsaturated acids and esters >>
alpha,beta-Unsaturated Carboxylic Acids and Esters OR AN2 >>
Michael-type addition to quinoid structures >> Carboxylic Acid Amides
OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR
AN2 >> Nucleophilic addition at polarized N-functional double bond >>
Arenesulfonamides 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 >> alpha,beta-Carbonyl compounds with polarized double
bonds 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 OR Schiff base
formation >> Schiff base formation with carbonyl compounds >> Aromatic
carbonyl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
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 >> Acetates OR SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Activated halo-benzenes by Protein binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkaline Earth by Groups of
elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Tamoxifen (Hepatotoxicity) Alert
OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose
(HESS)
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 6.79
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.29
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction is based on in vivo experiments in guinea pig for target chemical disodium Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)and in vivo experiments in human and mouse for its structurally similar read across substances2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one (18472-87-2). The predicted data using the OECD QSAR toolbox have also been compared with the experimental data of read across.
The skin sensitization potential of Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and considering the six closest read across substances. Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8) was predicted to be not sensitizing to the skin of guinea pig.
Further supported by experimental data conducted by Guin JD. (Contact Dermatitis,2003) on structurally similar read across substance 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one (18472-87-2)in humans. 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. The sensitization potential of 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one (18472-87-2) was determined by performing patch tests on humans. The test material was applied in Finn Chambers at the concentration of 2% in petrolatum and read first at 2 or (more commonly) 3 days and again at 4–7 days. 9 patients were tested with the test material.No sensitization reactions were reported in any 9 patients. Therefore 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one (18472-87-2) can be considered as a non- sensitizer in humans.
It is further supported by experimental data conducted by Colipa (COLIPA n° C53 SCCNFP/0788/04, ,2004) on structurally similar read across substance 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one (18472-87-2)in mouse by LLNA mode . The test material was tested in different concentrations (0.5, 1.5, 3.0, 7.0 % (w/v)) in DMSO (vehicle). On days 0, 1 and 2 the animal received 25 μl of the test item formulation, positive control or vehicle on the dorsal surface of each pinnae. The mean stimulation index was 3.9 at the concentration of 1%. The mean stimulation indices were 0.9, 1.3, 1.5 and 1.9 at the concentrations of 0.5 %, 1.5%, 3.0% and 7.0%, respectively. No sensitization effect was observed. Therefore 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one. (18472 -87 -2)is not sensitizing to the skin of female CBA/J mouse by Mouse local lymph node assay (LLNA) .
Thus based on the above predictions on Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8) as well as its read across substances and applying weight of evidence, it can be concluded that Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8) is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)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, Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (15876-39-8)can be considered as not classified for skin sensitization effects.
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