Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to microorganisms
- 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 v3.3 and the 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
- Vehicle:
- not specified
- Test organisms (species):
- Tetrahymena pyriformis
- Test type:
- not specified
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- no data available
- Post exposure observation period:
- no data available
- Hardness:
- no data available
- Test temperature:
22.7 - 23.1 °C- pH:
8.9- 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:
- other: IGC50
- Effect conc.:
- 264 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Growth
- 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 micro-organisms was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). IGC50 Growth inhibition concentration value was estimated to be 264.0 mg/l for Tetrahymena pyriformis for 48 hrs 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 mico-organisms.
- 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 micro-organisms was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). IGC50 Growth inhibition concentration value was estimated to be 264.0 mg/l for Tetrahymena pyriformis for 48 hrs 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 mico-organisms.
Reference
The
prediction was based on dataset comprised from the following
descriptors: IGC50
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 "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and "q" )
)
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 >> 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 >>
Haloalkane Derivatives with Labile Halogen OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Coumarins OR Radical 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) >> p-Substituted
Mononitrobenzenes OR SN1 OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation 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 >> Haloalkane
Derivatives with Labile Halogen 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 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Coumarins OR SN2 >> Nucleophilic substitution at sp3
Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Specific Acetate Esters 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, non cyclic structure OR Strong binder, NH2 group OR Strong
binder, OH group OR Weak binder, NH2 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 >> 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 SN2 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 superfragment by
Superfragments ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "o"
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: "p"
Parametric
boundary:The
target chemical should have a value of BAF which is >= 1.06 log(L/kg wet)
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of BAF which is <= 2.17 log(L/kg wet)
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 micro-organisms was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). IGC50 Growth inhibition concentration value was estimated to be 264.0 mg/l for Tetrahymena pyriformis for 48 hrs 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 mico-organisms.
Key value for chemical safety assessment
- EC50 for microorganisms:
- 264 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 micro-organisms 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 micro-organisms was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). IGC50 Growth inhibition concentration value was estimated to be 264.0 mg/l for Tetrahymena pyriformis for 48 hrs 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 mico-organisms.
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 ANTIMICROBIAL AGENTS AND CHEMOTHERAPY 2002, suggests
that the Toxicity to micro-organisms study was conducted onStaphylococcus aureusof enterotoxigenic strain ATCC 13565.
For the preparation of dye solution, a test portion (approximately 10 mg) was placed in a 10-ml volumetric flask, which was wrapped in aluminum foil, and dissolved by adding aqueous sodium hydroxide (approx. 0.4% NaOH) (1 ml) and water (9 ml).
Inoculum was prepared inbrain heart infusion broth (BHI). Cultures were incubated shaking (200 rpm) at 37°C. All the experiments were conducted under conditions of standard room illumination (fluorescent ceiling light, Sylvania Octron 4100K) in tubes containing 3 ml of medium. Growth was analyzed by measuring turbidity (absorbance at a wavelength of 660 to 680 nm) with a spectrophotometer (Spectronic 21D). Experiments were initiated with ̴0.2 ml of inoculum from a fresh culture grown aerobically at an optical density (OD) of ̴1. Colony counts were measured on BHI plates.
For the study,a 300-µl aliquot of dye solution (1 mg/ml) was mixed with 0.7 ml of BHI and then added to a tube of diluted culture. The tubes were aerated vigorously, and the OD was measured every 45 min to check culture growth. The survival rate was measured by plating serial dilutions of a sample taken during the experiment on BHI plates.
During the study period of 250 mins, OD was measured every 45 mins to check culture growth.Experiment was performed in triplicate on separate days to ascertain reproducibility.
In Toxicity to micro-organisms study as the test substance Fluorescein sodium; disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate do not have any activity against S. aureus i.e, no difference was observed between the treated test tubes and the control tubes, the NOEC value was found to be 100 mg/l.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.