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EC number: 282-941-9 | CAS number: 84473-86-9
- 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
Key value for chemical safety assessment
Genetic toxicity in vitro
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 five closest read across substances, gene mutation was predicted for 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt
- IUPAC name: 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt
- Molecular Formula: C20H4Br4Cl4O5.xAl
- Molecular Weight: 2387.0295 g/mol
- Substance type: Organic
- Smiles: c1c2c(c(c(c1Br)O)Br)Oc3c(cc(c(c3Br)O)Br)C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].c1c2c(c(c(c1Br)O)Br)Oc3c(cc(c(c3Br)O)Br)C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].c1c2c(c(c(c1Br)O)Br)Oc3c(cc(c(c3Br)O)Br)C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].[Al+3] - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- 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 five closest read across substances, gene mutation was predicted for 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 7 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 (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and "u" )
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and "aa" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aluminum Compounds AND Not
categorized by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aromatic perhalogencarbons OR
Aryl OR Aryl halide OR Carboxylic acid OR Fused carbocyclic aromatic OR
Fused saturated heterocycles OR No functional group found OR Phenol OR
Xanthene by Organic Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aromatic perhalogencarbons OR
Aryl halide OR Carboxylic acid OR No functional group found OR
Overlapping groups OR Phenol OR Xanthene by Organic Functional groups
(nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH] OR
Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic
Carbon, two phenyl attach [-C-] OR Aliphatic Oxygen, two aromatic
attach [-O-] OR Aluminium [Al] OR Aromatic Carbon [C] OR Bromine,
aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Carbonyl,
olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR
Chlorine, aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR
Hydroxy, aromatic attach [-OH] OR Miscellaneous sulfide (=S) or oxide
(=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach
[-O-] OR Oxygen, two olefinic attach [-O-] OR Tertiary Carbon by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Aryl
bromide OR Aryl chloride OR Aryl halide OR Carbonic acid derivative OR
Carboxylic acid OR Carboxylic acid derivative OR Diarylether OR Ether OR
Halogen derivative OR Heterocyclic compound OR Hydroxy compound OR No
functional group found OR Phenol by Organic functional groups, Norbert
Haider (checkmol) ONLY
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 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> 3-Methylindole derivatives OR AN2 >> Michael-type
addition, quinoid structures >> Flavonoids OR AN2 >> Michael-type
addition, quinoid structures >> Quinoneimines OR AN2 >> Michael-type
addition, quinoid structures >> Quinones 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 AN2 >> Schiff base formation >>
Polarized Haloalkene Derivatives OR AN2 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR
AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Polarized Haloalkene Derivatives OR Michael
addition OR Michael addition >> Quinone type compounds OR Michael
addition >> Quinone type compounds >> Quinone methides OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Acridone, Thioxanthone,
Xanthone and Phenazine Derivatives OR Non-covalent interaction >> DNA
intercalation >> Aminoacridine DNA Intercalators OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Non-covalent interaction >> DNA
intercalation >> Triarylimidazole and Structurally Related DNA
Intercalators OR Non-specific OR Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases >> Specific Imine and Thione Derivatives OR
Radical OR Radical >> Generation of reactive oxygen species OR Radical
>> Generation of reactive oxygen species >> Thiols OR Radical >> Radical
mechanism by ROS formation 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 by
ROS formation >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
OR Radical >> Radical mechanism via ROS formation (indirect) >>
C-Nitroso Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Conjugated Nitro Compounds OR Radical >> Radical mechanism
via ROS formation (indirect) >> Flavonoids OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Hydrazine Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) >> N-Hydroxylamines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Specific Imine and Thione Derivatives 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 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN1 >> DNA bases alkylation by carbenium ion
formed OR SN1 >> DNA bases alkylation by carbenium ion formed >>
Diazoalkanes OR SN1 >> Nucleophilic attack after carbenium ion formation
OR SN1 >> Nucleophilic attack after carbenium ion formation >> Acyclic
Triazenes OR SN1 >> Nucleophilic attack after carbenium ion formation >>
N-Nitroso Compounds 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 >> Fused-Ring Primary Aromatic Amines
OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
N-Hydroxylamines OR SN1 >> Nucleophilic attack after nitrenium and/or
carbenium ion formation OR SN1 >> Nucleophilic attack after nitrenium
and/or carbenium ion formation >> N-Nitroso Compounds OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Conjugated Nitro Compounds OR SN1 >> Nucleophilic substitution after
glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN1 >> Nucleophilic substitution on diazonium
ions OR SN1 >> Nucleophilic substitution on diazonium ions >> Specific
Imine and Thione Derivatives OR SN1 >> SN1 reaction at nitrogen-atom
bound to a good leaving group or on nitrenium ion OR SN1 >> SN1
reaction at nitrogen-atom bound to a good leaving group or on nitrenium
ion >> N-Acyloxy(Alkoxy) Arenamides OR SN1 >> SN1 reaction at
nitrogen-atom bound to a good leaving group or on nitrenium ion >>
N-Aryl-N-Acetoxy(Benzoyloxy) Acetamides 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 >> Alkylation, direct
acting epoxides and related after P450-mediated metabolic activation OR
SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation >> Haloalkenes with
Electron-Withdrawing Groups 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 >> Direct acylation
involving a leaving group OR SN2 >> Direct acylation involving a leaving
group >> Acyl Halides 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
Nitrogen Atom OR SN2 >> SN2 at Nitrogen Atom >> N-acetoxyamines OR SN2
>> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and
activated sp2 carbon atom >> Polarized Haloalkene Derivatives OR SN2 >>
SN2 reaction at nitrogen-atom bound to a good leaving group OR SN2 >>
SN2 reaction at nitrogen-atom bound to a good leaving group >>
N-Acetoxyamines OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion OR SN2 >> SN2 reaction at nitrogen-atom
bound to a good leaving group or nitrenium ion >> N-Acyloxy(Alkoxy)
Arenamides OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion >> N-Aryl-N-Acetoxy(Benzoyloxy)
Acetamides by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
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 >> Formamides
OR Michael addition OR Michael addition >> P450 Mediated Activation of
Heterocyclic Ring Systems OR Michael addition >> P450 Mediated
Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >>
P450 Mediated Activation of Heterocyclic Ring Systems >>
Thiophenes-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 >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs)
aromatic hydrocarbons-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated aldehydes OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated amides OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated esters OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones
OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael
addition >> Quinones and Quinone-type Chemicals >> Quinones OR Schiff
base formers OR Schiff base formers >> Chemicals Activated by P450 to
Mono-aldehydes OR Schiff base formers >> Chemicals Activated by P450 to
Mono-aldehydes >> Thiazoles OR Schiff base formers >> Direct Acting
Schiff Base Formers OR Schiff base formers >> Direct Acting Schiff Base
Formers >> Alpha-beta-dicarbonyl OR SN1 OR SN1 >> Carbenium Ion
Formation OR SN1 >> Carbenium Ion Formation >> Aliphatic N-Nitro OR SN1
>> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Carbenium Ion
Formation >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion
Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation
OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium
Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >>
Primary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion
formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation
>> Unsaturated heterocyclic nitro OR SN2 OR SN2 >> Epoxidation of
Aliphatic Alkenes OR SN2 >> Epoxidation of Aliphatic Alkenes >>
Halogenated polarised alkenes OR SN2 >> P450 Mediated Epoxidation OR SN2
>> P450 Mediated Epoxidation >> Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, without OH or NH2
group OR Strong binder, OH group OR Very strong binder, OH group OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found AND SNAr AND SNAr
>> Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds AND SNAr >> Nucleophilic aromatic substitution on activated
aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds
by Protein binding by OASIS v1.3
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 >> Azlactones and unsaturated lactone
derivatives OR Acylation >> Ester aminolysis OR Acylation >> Ester
aminolysis >> Amides 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 Michael Addition >> Michael addition on conjugated systems
with electron withdrawing group >> alpha,beta-Carbonyl compounds with
polarized triple bond OR Michael Addition >> Michael addition on
conjugated systems with electron withdrawing group >> Conjugated systems
with electron withdrawing groups OR Michael Addition >> Michael
addition on conjugated systems with electron withdrawing group >>
Cyanoalkenes OR Michael Addition >> Michael type addition on azoxy
compounds OR Michael Addition >> Michael type addition on azoxy
compounds >> Azoxy compounds OR Michael Addition >> Polarised Alkenes
OR Michael Addition >> Polarised Alkenes >> Polarised Alkenes - sulfones
OR Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR Radical reactions OR Radical
reactions >> Free radical formation OR Radical reactions >> Free radical
formation >> Hydroperoxides 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 >> alpha-Ketoesters OR SN1 OR SN1 >> Nucleophilic
substitution (SN1) on alkyl (aryl) mercury cations OR SN1 >>
Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations >>
Mercury compounds OR SN2 OR SN2 >> SN2 Reaction at a sp3 carbon atom OR
SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and
thioesters by Protein binding by OASIS v1.3
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as No alert found AND SNAr AND SNAr
>> Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic
substitution >> Activated halo-benzenes by Protein binding by OECD
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at a
sp2 carbon atom OR SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised
alkenes with a halogen leaving group by Protein binding by OECD
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Halogens AND Metals AND
Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Alkaline Earth
OR Metalloids OR Rare Earth OR Transition Metals OR Unknown chemical
element by Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 13 - Metals Al,Ga,In,Tl
AND Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens
Br AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by
Chemical elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Group 14 - Metals Sn,Pb OR Group
15 - Nitrogen N OR Group 15 - Phosphorus P OR Group 16 - Selennm Se OR
Group 16 - Sulfur S OR Group 17 - Halogens F by Chemical elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aromatic perhalogencarbons AND
Aryl AND Aryl halide AND Carboxylic acid AND Fused carbocyclic aromatic
AND Fused saturated heterocycles AND No functional group found AND
Phenol AND Xanthene by Organic Functional groups ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Aryl
bromide AND Aryl chloride AND Aryl halide AND Carbonic acid derivative
AND Carboxylic acid AND Carboxylic acid derivative AND Diarylether AND
Ether AND Halogen derivative AND Heterocyclic compound AND Hydroxy
compound AND No functional group found AND Phenol by Organic functional
groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Carboxylic acids
(Hepatotoxicity) No rank OR Ethionine (Hepatotoxicity) Alert OR
Halobenzenes (Hepatotoxicity) Rank A OR Halobenzenes (Renal toxicity)
Rank A OR Perhexiline (Hepatotoxicity) Alert OR Valproic acid
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aluminum Compounds AND Not
categorized by US-EPA New Chemical Categories
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.18
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 8.21
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of
3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt. The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
The predicted data for the target chemical is further supported by data from read across chemicals.
Salmonella/ mammalian-microsome test was performed by Muzall and Cook (Mutation Research, 1979) to evaluate the mutagenic nature of 90.5% structurally and functionally similar read across chemical D and C Red no. 27 (RA CAS no 13473 -26 -2; IUPAC name: 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one). The 2 ml of liquid top agar was cooled to 45°C and 0.1 ml of a broth culture of microorganism and test substance at dose level of 10 -250 mg and in volumes of ≤ 0.4 ml of DMSO was added prior to placing on minimal agar plates. After 48 h incubation at 37°C, the colonies which reverted to the prototroph were counted and compared to counts on the control plate (containing no test substance) to demonstrate mutagenicity or toxicity. Materials which caused a 2-fold increase of revertants, as compared to the number of spontaneous revertants on the control plates, were denoted as mutagens. Those which reduced the number of revertants were considered inhibitory. D and C Red no. 27 did not induce gene mutation in Salmonella typhimurium TA98, TA1537, TA100, TA1535 in the plate incorporation assay both in the presence and absence of S9 metabolic activation system and hence is negative for gene mutation in vitro.
Zeiger et al (Environmental and Molecular Mutagenesis, 1992) performed gene mutation toxicity study to determine the mutagenic nature of n- nonane. The study was performed using Salmonella typhimurium strains TA97, TA98, TA100, TA1535 and TA1537 in the presence and absence of S9 metabolic activation system. The chemical was dissolved in water as solvent and used at dose levels 0, 100, 333, 1000, 3333 or 10000 µg/plate by the preincubation method. The doses were selected on the basis of preliminary dose range finding study and concurrent solvent and positive controls were included in the study. n- Nonane did not induce gene mutation in Salmonella typhimurium TA97, TA98, TA100, TA1535 and TA1537 in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Also, Brown et al (Mutation Reasearch, 1979) performed Salmonella/mammalian microsome assay for the 93.37% structurally and functionally similar read across chemicals Phloxine B (RA CAS no 18472 -87 -2; IUPAC name: 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one) using the Salmonella typhimurium strains TA1535, TA100, TA1537, TA1538, and TA98. The dye at dose levels of 0, 10, 50 or 100 µg/plate was dissolved in DMSO and up to 0.2 ml was introduced into 2.5 ml of the tempered top agar together with 0.1 ml Salmonella typhimurium broth suspension and 0.25 ml Aroclor 1254 induced rat liver S9. The mixtures was plated on 20 ml of Vogel-Bonner E bottom agar and incubated for 3 days at 35°C. The test material did not induce any mutation in the strain. However, slight toxicity was noted in the strains TA1537 (at 10 µg/plate with S9) and TA98 (at 10 and 100 µg/plate without S9). Phloxine B did not induce gene mutation in Salmonella typhimurium strains TA1535, TA100, TA1537, TA1538 and TA98 in the presence and absence of S9 metabolic activation system and hence it is not likely to classify as a gene mutant in vitro.
Based on the data available for the target chemical and its read across, 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt (CAS no 84473 -86 -9) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
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