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EC number: 235-424-7 | CAS number: 12224-98-5
- 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
Acute Oral Toxicity:
Acute oral toxicity dose was predicted based on OECD QSAR toolbox for target substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) was estimated to be 5268.33 mg/kg bw for rat,and for different studies available on the functionally similar read across substance disodium 2-(3-oxo-6-oxidoxanthen-9-yl)benzoate (518-47-8) was considered to be 4740 mg/kg bw for mouse and for 2-(3-diethylamino-6-diethylazaniumylidene-xanthen-9-yl)-5-sulfo-benzenesulfonate (3520-42-1) was considered to be 2200 mg/kg bw for mouse. All these studies concluded that the LD50 value is greater than 2000 mg/kg bw.Thus, comparing this value with the criteria of CLP regulation, Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) can be classified as category V of acute oral toxicity.
Acute Inhalation Toxicity:
The test substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdate tungstate phosphate(12224-98-5) has very low vapor pressure (4.19E-011 Pa). Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be unlikely to occur and therefore repeated dose toxicity via the inhalation route was considered for waiver.
Acute Dermal Toxicity:
Acute dermal toxicity dose was predicted based on OECD QSAR toolbox for target substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) was estimated to be 4575.52 mg/kg bw for rat ,and for different studies available on structurally similar read across substance6-Dibutylamino-2-(2'-4'-Dimethylanilino)-3-Methylfluoran (36431-22-8)was considered to be >2000 mg/kg bwfor rat and for the closely related read across substance1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate (27138-31-4) was considered to be >2000 mg/kg bw for rat.All these studies concluded that the LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-,molybdatetungstatephosphate (12224-98-5)can be classified as category V of acute dermal toxicity.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3,2017
- GLP compliance:
- not specified
- Test type:
- other: estimated data
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Common name: C.I. Pigment Red 81
- Molecular formula: C28H31N2O3.xUnspecified
- Molecular weight: 443.5639 g/mol
- Smiles notation: CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- InChl:1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1
- Substance type: Organic - Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 5268.33 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 5 268.33 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 was estimated to be 5268.33 mg/kg bw,when male and female wistar rats were orally exposed with Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) via gavage.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5).The LD50 was estimated to be 5268.33 mg/kg bw,when male and female wistar rats were orally exposed with Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5)via gavage.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 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 (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and "o" )
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Chronic toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Secondary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found 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 on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones 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 by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR AN2 >> Shiff base formation for aldehydes >> Haloalkane
Derivatives with Labile Halogen 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
Side Chain OR Radical OR Radical >> Generation of reactive oxygen
species OR Radical >> Generation of reactive oxygen species >> Thiols 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) >> Geminal Polyhaloalkane Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups OR Radical
>> Radical mechanism via ROS formation (indirect) >> Nitrophenols,
Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical
mechanism via ROS formation (indirect) >> p-Substituted
Mononitrobenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines 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 diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroarenes with Other Active Groups OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen 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 >> 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 cyclization OR SN2 >> Alkylation, direct acting epoxides
and related after cyclization >> Nitrogen Mustards OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives
with Labile Halogen OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> Alkylation, ring
opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >>
Four- and Five-Membered Lactones 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 >> DNA
alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> DNA alkylation >>
Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium
and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2
reaction with aziridinium and/or cyclic sulfonium ion formation
(enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic substitution
at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Specific Acetate Esters 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 OR
SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >>
Sultones 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 OR
SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack
on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups
by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, non cyclic structure OR Strong binder, NH2 group OR Strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Acyl
transfer via nucleophilic addition reaction OR Acylation >> Acyl
transfer via nucleophilic addition reaction >> Isocyanates,
Isothiocyanates OR Acylation >> Direct acylation involving a leaving
group OR Acylation >> Direct acylation involving a leaving group >>
Anhydrides (sulphur analogues of anhydrides) OR Acylation >> Direct
acylation involving a leaving group >> Azlactones and unsaturated
lactone derivatives OR Acylation >> Direct acylation involving a
leaving group >> Carbamates OR Acylation >> Direct acylation involving
a leaving group >> N-Acylated heteroaromatic amines OR Acylation >>
Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation
>> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or
thiolysis >> Activated aryl esters OR Acylation >> Ring opening
acylation OR Acylation >> Ring opening acylation >> Active cyclic agents
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 >> Conjugated systems with electron withdrawing groups
OR Michael Addition >> Michael addition on conjugated systems with
electron withdrawing group >> Cyanoalkenes OR Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones 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 SN1 OR SN1 >>
Carbenium ion formation (enzymatic) OR SN1 >> Carbenium ion formation
(enzymatic) >> Carbenium ion OR SN2 OR SN2 >> Nucleophilic substitution
on benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc
carbon atom >> alpha-Activated benzyls OR SN2 >> SN2 Reaction at a sp3
carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated
alkyl esters and thioesters OR SNAr OR SNAr >> Nucleophilic aromatic
substitution on activated aryl and heteroaryl compounds OR 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: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "l"
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 SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
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 Esters by Acute aquatic toxicity
MOA by OASIS ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aromatic amine
AND Aryl AND Carboxylic acid ester AND Fused carbocyclic aromatic AND
Fused saturated heterocycles AND Xanthene by Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Alkane, branched with tertiary carbon OR Allyl OR Cyclo
conjugated system OR Cycloalkane OR Cycloalkene OR Fused saturated
carbocycles OR Fused unsaturated carbocycles OR Isopropyl OR Rosins OR
tert-Butyl by Organic Functional groups
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 6.57
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 11.5
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 5 268.33 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Reference
Endpoint conclusion
- Quality of whole database:
- waiver
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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 predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3,2017
- GLP compliance:
- not specified
- Test type:
- other: no data avaialble
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Common name: C.I. Pigment Red 81
- Molecular formula: C28H31N2O3.xUnspecified
- Molecular weight: 443.5639 g/mol
- Smiles notation: CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- InChl:1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1
- Substance type: Organic - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- No data available
- Duration of exposure:
- 24 hours
- Doses:
- 4575.52 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 4 575.52 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was observed
- Mortality:
- no data available
- Clinical signs:
- other: no data available
- Gross pathology:
- no data available
- Other findings:
- no data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 value was estimated to be 4575.52 mg/kg bw,when male and female Sprague-Dawley rat were exposed occlusively with Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) by dermal application for 24 hours.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate(12224-98-5).The LD50 was estimated to be 4575.52 mg/kg bw,when male and female Sprague-Dawley rats were exposed occlusively with Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate(12224-98-5) by dermal application for 24 hours.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 8 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 (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Chronic toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Secondary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found 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 >> 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 by aldehyde formed after metabolic activation OR
AN2 >> Schiff base formation by aldehyde formed after metabolic
activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR AN2 >> Shiff base
formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >>
Geminal Polyhaloalkane Derivatives OR Radical OR Radical >> Generation
of reactive oxygen species OR Radical >> Generation of reactive oxygen
species >> Thiols 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 via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation
>> Specific Acetate Esters OR SN2 >> Acylation involving a leaving group
OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives 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
>> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
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.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
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 OR
Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ring
opening acylation OR Acylation >> Ring opening acylation >> Active
cyclic agents 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 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: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to the quinoid type structures OR AN2 >> Michael addition to the quinoid
type structures >> N-Subsituted Aromatic Amines by Protein binding
alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.83
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 10.4
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 575.52 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3
Additional information
Acute Oral Toxicity:
In different studies, Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) has been investigated for acute oral toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) along with the study available on the functionally similar read across substancedisodium 2-(3-oxo-6-oxidoxanthen-9-yl)benzoate (518-47-8)and 2-(3-diethylamino-6-diethylazaniumylidene-xanthen-9-yl)-5-sulfo-benzenesulfonate (3520-42-1).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5).The LD50 was estimated to be 5268.33 mg/kg bw,when male and female wistar rats were orally exposed with Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) via gavage.
The above experimental study was supported by Ken-ichiro O’goshi et. al. (Skin Research and Technology 2006; 12: 155–161) for the functionally similar read across substancedisodium 2-(3-oxo-6-oxidoxanthen-9-yl)benzoate (518-47-8).In a acute oral toxicity study, mice were treated with sodium fluorescein in the concentration of 2200 mg/kg bw. 50% mortality was observed at dose 2200 mg/kg bw.Therefore, LD50 value was considered to be 2200 mg/kg bw,when mice were treated with sodium fluorescein orally.
This is further supported by P.L. Smart (The NSS Bulletin, Volume 46 Number 2: 21-33 - October 1984, A publication of the National Speleological Society) and RTECS (RTECS (registry of toxic effect of chemical substance data base),2017) for the functionally similar read across substancedisodium 2-(3-oxo-6-oxidoxanthen-9-yl)benzoate (518-47-8).In a acute oral toxicity study, mice were treated with Sodium fluoresce in the concentration of 4740 mg/kg bw. 50 % mortality was observed in treated mice at 4740 mg/kg bw. Clinical signs like behavioral changes in motor activity (specific assay), Ataxia, Dyspnea were observed.Therefore, LD50 was considered to be 4740 mg/kg bw when mice were treated with Sodium fluorescein orally following 14 days of observation period.
Also these results are further supported by the experimental study conducted by U.S. National Library of Medicine (Chemidplus Database,U.S. National Library of Medicine,2017) and RTECS (RTECS (registry of toxic effect of chemical substance data base ), 2017) for the functionally similar read across substance2-(3-diethylamino-6-diethylazaniumylidene-xanthen-9-yl)-5-sulfo-benzenesulfonate (3520-42-1).In a acute oral toxicity study,mice were treated with C.I. Acid Red 52 in the concentration of 10300 mg/kg bw orally. No mortality was observed in treated mice. Therefore,LD50 was considered to be 10300 mg/kg bw,when mice were treated with C.I. Acid Red 52 orally.
Thus, based on the above studies on Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) and it’s functionally similar read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (12224-98-5) can be classified as category V of acute oral toxicity.
Acute Inhalation Toxicity:
The test substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdate tungstate phosphate(12224-98-5) has very low vapor pressure (4.19E-011 Pa). Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be unlikely to occur and therefore repeated dose toxicity via the inhalation route was considered for waiver.
Acute Dermal Toxicity:
In different studies, Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdate tungstate phosphate(12224-98-5) has been investigated for acute dermal toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdate tungstate phosphate(12224-98-5)along with the study available on structurally similar read across substance6-Dibutylamino-2-(2'-4'-Dimethylanilino)-3-Methylfluoran (36431-22-8) and on the closely related read across substance1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate (27138-31-4). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate(12224-98-5).The LD50 was estimated to be 4575.52 mg/kg bw,when male and female Sprague-Dawley rats were exposed occlusively with Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate(12224-98-5) by dermal application for 24 hours.
The above experimental study was supported byU.S. Environmental Protection Agency (Robust Summary & Test Plans: Color Former Category: Robust Summary,U.S. Environmental Protection Agency ,2 May 2003) for the structurally similar read across substance6-Dibutylamino-2-(2'-4'-Dimethylanilino)-3-Methylfluoran (36431-22-8).In acute dermal toxicity study, 10 male and female Sprague-Dawley rat were treated with 6-Dibutylamino-2-(2'-4'-Dimethylanilino)-3-Methylfluoran (36431-22-8) in the concentration of 2000 mg/kg bw by dermal applicationaccording to OECD Guideline 402 (Acute Dermal Toxicity).Undiluted test material was used. Skin of animals were moistened with arachis oil B.P. The appropriate amount of test material, as received,was pre-weighed into a glass vial, and applied uniformly to an area of shorn skin approximating to 10% of the total body surface area which had been previously moistened with arachis oil B.P. A piece of surgical gauze measuring 7 cm x 4 cm was placed over the treatment area and semi-occluded with a piece of selfadhesive bandage (Hypertie) for 24 hours. After the 24 contact period the bandage was removed and the area wiped with cotton wool moistened with arachis oil B.P. to remove any residual test material. signs of toxicity recorded at 1/2, 1,2 and 4 hours after dosing and subsequently once daily for 14 days. Individual body weights were recorded on the day of treatment and on days 7 and 14.No mortality was observed in treated rats at dose 2000 mg/kg bw.No signs of systemic toxicity or skin irritation were noted during the study. No toxicologically significant effects on bodyweight were noted in the males during the study. One female showed bodyweight loss during the study. No abnormalities were noted at necropsy of animals killed at the end of the study.Therefore, LD50 value was considered to be >2000 mg/kg bw,when rats were treated with 6-Dibutylamino-2-(2'-4'-Dimethylanilino)-3-Methylfluoran (36431-22-8)by dermal application.
Also these results are further supported by U.S. Environmental Protection Agency(Robust Summary & Test Plans: Dipropylene Glycol Dibenzoate: Robust Summary, U.S. Environmental Protection Agency ,1999) for the closely related read across substance1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate (27138-31-4).In acute dermal toxicity study,male and female Sprague-Dawley rats were treated with 1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate(27138-31-4) in the concentration of 2000 mg/kg bw by dermal application.No mortality was observed in treated rats at dose 2000 mg/kg bw.No signs of systemic reaction to treatment were observed in any animal throughout the observation period.Therefore, LD50 value was considered to be >2000 mg/kg bw,when rats were treated with 1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate(27138-31-4) by dermal application.
Thus, based on the above studies on Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdate tungstate phosphate(12224-98-5) and it’s structurally similar and closely related read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdate tungstate phosphate(12224-98-5) can be classified as category V of acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and prediction on Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdate tungstate phosphate(12224-98-5) and it’s functionally, structurally similar and closely related read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-,molybdate tungstate phosphate(12224-98-5) can be classified as category V for acute oral and dermal toxicity. For Acute inhalation toxicity wavier was added so, not possible to classify.
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