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EC number: 265-499-1 | CAS number: 65138-66-1
- 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 the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Version / remarks:
- No data available
- Deviations:
- not specified
- Principles of method if other than guideline:
- Prediction was done using the OECD QSAR toolbox version 3.3.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium
- Molecular formula: C28H31N2O3.1/3C16H9N4O9S2
- Molecular weight: 1796.09 g/mol
- Smiles notation: c1(C)c(cc2[o+]c3c(c(c4c(cccc4)C(OCC)=O)c2c1)cc(C)c(NCC)c3)NCC.C1([C@@H](\N=N/c2ccc(cc2)S([O-])(=O)=O)C(=NN1c1ccc(S([O-])(=O)=O)cc1)C([O-])=O)=O.c1(cc2c([o+]c3c(c2c2ccccc2C(OCC)=O)cc(c(NCC)c3)C)cc1NCC)C.c1(cc2c([o+]c3c(c2c2ccccc2C(OCC)=O)cc(c(NCC)c3)C)cc1NCC)C
- InChl: 1S/3C28H31N2O3.C16H12N4O9S2/c3*1-6-29-23-15-25-21(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;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h3*9-16,29-30H,6-8H2,1-5H3;1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/q3*+1;/p-3/b;;;18-17-
- Substance type: Organic
- Physical state: Solid - 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:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- No data available
- Post exposure observation period:
- No data available
- Hardness:
- 2.502 mmol/L
- Test temperature:
- 20.7 - 22.0°C
- pH:
- 7.95 - 8.28
- Dissolved oxygen:
- 5.5 - 6.2 mg/L
- 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.:
- 117.564 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: Non toxic to aquatic invertebrates
- 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 immobility of daphnia magna due to the exposure of chemical 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium for 48 hrs, the EC50 was 117.563 mg/l.
- 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 six closest read across substances, toxicity on daphnia magna was predicted for 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino) -2,7- dimethylxanthylium.The EC50 value was estimated to be 117.563 mg/l when 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7- dimethyl -xanthylium exposed to daphnia magna for 48 hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and "ab" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Chronic toxicity) AND
Not categorized by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as No alert found AND Non-specific
AND Non-specific >> Incorporation into DNA/RNA, due to structural
analogy with nucleoside bases AND Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases >> Specific
Imine and Thione Derivatives AND Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Specific Imine and Thione Derivatives
AND SN1 AND SN1 >> Nucleophilic substitution on diazonium ions AND SN1
>> Nucleophilic substitution on diazonium ions >> Specific Imine and
Thione Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found AND SN1 AND SN1
>> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters OR Inorganic Compound OR
Schiff Bases-Azomethine OR Vinyl/Allyl Ethers by Aquatic toxicity
classification by ECOSAR ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation 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
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> Nucleophilic
substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Sulfates OR SN2 >> Nucleophilic substitution at sp3
carbon atom >> Sulfonates OR SN2 >> Ring opening SN2 reaction OR SN2 >>
Ring opening SN2 reaction >> Sultones 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: "g"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "h"
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: "i"
Referential
boundary: The
target chemical should be classified as Linear C4 terminal chain
[CCC-CH3] by Bioaccumulation - metabolism alerts
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as Unsubstituted Cycloalkane by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR ONLY
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as Naphthalene OR No alert found by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Nitrobenzene by Organic
Functional groups
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 Oxocarboxylic acid by Organic
Functional groups
Domain
logical expression index: "u"
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: "v"
Referential
boundary: The
target chemical should be classified as Oxolane by Organic Functional
groups
Domain
logical expression index: "w"
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: "x"
Referential
boundary: The
target chemical should be classified as tert-Butyl by Organic Functional
groups
Domain
logical expression index: "y"
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: "z"
Referential
boundary: The
target chemical should be classified as Chromene by Organic Functional
groups
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.67
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 8.73
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 six closest read across substances, toxicity on daphnia magna was predicted for 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino) -2,7- dimethylxanthylium.The EC50 value was estimated to be 117.563 mg/l when 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7- dimethyl -xanthylium exposed to daphnia magna for 48 hrs.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 117.563 mg/L
Additional information
Summarized result of toxicity of the chemical 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium on the growth of aquatic invertebrates are as mention below:
In the first weight of evidence study from QSAR, 2017 for target chemical has been consider,based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was predicted for 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium.The EC50 value was estimated to be 117.563 mg/l when 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium exposed to daphnia magna for 48 hrs.
In the second weight of evidence study for (518-47-8) from ABITEC report 2017, Determination of the inhibition of the mobility of daphnids was carried out with the substance Disodium 2-(3-oxo-6-oxidoxanthen-9-yl) benzoate according to OECD Guideline 202. A limit test at sample concentration of 100 mg/L was performed. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, Disodium 2-(3-oxo-6-oxidoxanthen-9-yl)benzoate, in Daphnia magna was determined to be >100 mg/L for immobilisation effects. Based on this EC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance, Disodium 2-(3-oxo-6-oxidoxanthen-9-yl)benzoate does not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).
Similarly in the third weight of evidence study for same RA chemical (518 -47 -8) 1995, Ecological assessments included both acute and chronic effects for the 3 life forms: fish, Cladocera (water flea, daphnia), and algae. The concern levels identified by use of the SAR technique are expressed ad HIGH, MODERATE, LOW. These values are toxicity values, not exposure values. SAR results are generally regarded by EPA as being reliable. Dyes with aquatic toxicity values below 1mg/l received a HIGH concern rating, those with toxicity values ranging from 1-100mg/l received a MODERATE concern rating and those with toxicity values greater than 100mg/l received a LOW concern rating. The Median Lethal Concentration which is estimated to be lethal to 50% of Cladocera (water flea) in 48 hours exposure to the test chemical (LC50) was 165mg/l. Since the LC50 for the test chemical was determined to be 165 mg/l, it falls in the low concern category in the aquatic toxicity ratings. Thus, based on the result according to the CLP regulation it was considered that the test chemical was not classified to short term aquatic invertebrates.
Similarly in the fourth weight of evidence study for another RA chemical (502-33-4) OECD SIDS 2004, Short term toxicity of Caprolactone on the growth of daphnia magna was studied by the exposure of chemical with the daphnia for 48 hrs. Test was performed according to the OECD guideline. Daphnia expose for 48 hrs under the proper conditions of temperature and ph.500.1 mg epsilon caprolactone was stirred in 500 ml M4 medium for about 10 minutes at 20 degrees C resulting in a stock solution of 1000 mg/l. Then different concentration and control was prepared. 0, 62.5, 125, 250, 500 and 1000 mg/l concentration was prepared for the study. After the exposure of 48 hrs. The various effect concentration was observed EC0 was 125 mg/l, EC50 was 204 mg/l and the EC100 was 500 mg/l. Based on the immobility of daphnia magna due to the exposure of chemical Caprolactone for 48 hrs, the EC50 was 204 mg/l. Thus the chemical was consider as non-toxic and can be consider to be not classified as toxic as per the CLP classification criteria.
Thus based on the various studies it was concluded that the chemical 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium (65138-66-1) was consider as non-toxic and can be consider to be not classified as toxic as per the CLP classification criteria.
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