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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): C.I. Pigment red 81
- IUPAC name: Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Molecular formula: C28H31N2O3.x-Unspecified
- Molecular weight: 443.5639 g/mol
- Smiles: CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- InChI: 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
- Physical state: Solid powder (dark pink) - Analytical monitoring:
- not specified
- Details on sampling:
- no data available
- Vehicle:
- not specified
- Details on test solutions:
- no data available
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- no data available
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- no data available
- Post exposure observation period:
- no data available
- Hardness:
- 2.5 mmol/L (= 250 mg/L) as CaCO3
- Test temperature:
- 18 °C - 22 °C
- pH:
- 7.8-8.0
- Dissolved oxygen:
- no data available
- Salinity:
- no data available
- Conductivity:
- no data available
- Nominal and measured concentrations:
- no data available
- Details on test conditions:
- no data available
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 137.827 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: not toxic
- Details on results:
- no data available
- Results with reference substance (positive control):
- no data available
- Reported statistics and error estimates:
- no data available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.
- 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 closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((("a"
or "b" or "c" or "d" )
and "e" )
and "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 (
not "q")
)
)
and "r" )
and "s" )
and ("t"
and (
not "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 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 Fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "f"
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: "g"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic amine [-NH2 or -NH-] AND Aromatic ether
[-O-aromatic carbon] AND Aromatic-CH AND Aromatic-CH3 AND Aromatic-H
AND Benzene AND -CH2- [linear] AND Ester [-C(=O)-O-C] AND Methyl
[-CH3] AND Number of fused 6-carbon aromatic rings AND Polycyclic -CH3
(3 fused rings or less) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Aliphatic chloride [-CL] OR
Aliphatic ether [C-O-C] by Bioaccumulation - metabolism alerts
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic amine [-NH2 or -NH-] AND Aromatic ether
[-O-aromatic carbon] AND Aromatic-CH AND Aromatic-CH3 AND Aromatic-H
AND Benzene AND -CH2- [linear] AND Ester [-C(=O)-O-C] AND Methyl
[-CH3] AND Number of fused 6-carbon aromatic rings AND Polycyclic -CH3
(3 fused rings or less) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aldehyde [-CHO] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic amine [-NH2 or -NH-] AND Aromatic ether
[-O-aromatic carbon] AND Aromatic-CH AND Aromatic-CH3 AND Aromatic-H
AND Benzene AND -CH2- [linear] AND Ester [-C(=O)-O-C] AND Methyl
[-CH3] AND Number of fused 6-carbon aromatic rings AND Polycyclic -CH3
(3 fused rings or less) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Polycyclic -CH3 (4 fused rings
or more) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as > 100 days by Ultimate biodeg
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as 1 to 10 days by Ultimate biodeg
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon by Organic Functional groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Amiodarone (Hepatotoxicity)
Alert OR Phthalate esters (Testicular toxicity) Rank C by Repeated dose
(HESS)
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 6.16
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.1
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 closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 137.827 mg/L
Additional information
Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) towards aquatic invertebrate is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.
The above predicted study of target chemical is supported by the experimental study of read across chemical Fluorescein sodium; disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CAS: 518-47-8) from the publication Environmental Monitoring and Asessment 1995, suggests that The toxicity of dye, fluorescein sodium salt, to Daphnia pulex was assessed using acute level toxicological test. The test organisms were obtained from cultures at or beyond the third fillial(F3) generation. The final concentrations used in the generation of the acute mortality regression are 0, 150, 250, 400, 600 and 800 mg/liter. No control mortality occurred in the acute toxicity experiments. For each concentration tested, 25 ml of test solution was transferred into a 30-ml plastic cup and five neonates were transferred into the test container using a disposable glass pipette. Each concentration was replicated a minimum of four times. The testing regime was 48 h static, nonrenewal.The LC50 for Fluorescein sodium; disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CAS: 518-47-8) on for Daphnia pulex for 48 hr is 337 mg/L. It can be concluded form the value that the Fluorescein sodium; disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CAS: 518-47-8) is no toxic to the aquatic invertebrate and can be considered as "not classified" as per the classifiectaion criteria for aquatic environment.
Thus based on the effect concentrations which is in the range 137 mg/L to 337 mg/l give the conclusion that test substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence it can be considered to be“not classified”as per the CLP classification criteria
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