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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- 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 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 8.2
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 8.20% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium (CAS no. 65138 -66 -1) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 8.20% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 9 -[2 -(ethoxycarbonyl) phenyl]-3,6 -bis(ethylamino)-2,7 -dimethylxanthylium was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
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 ("f"
and "g" )
)
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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 415
Da
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 517
Da
Description of key information
Biodegradability of 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium (CAS no. 65138 -66 -1) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 8.20% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 9 -[2 -(ethoxycarbonyl) phenyl]-3,6 -bis(ethylamino)-2,7 -dimethylxanthylium was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for the target compound 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium (CAS No. 65138-66-1) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 9 -[2 -(ethoxy carbonyl)phenyl]-3,6 -bis(ethylamino)-2,7 -dimethylxanthylium(CAS No. 65138-66-1) was estimated.Test substance undergoes 8.20% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 9 -[2 -(ethoxycarbonyl) phenyl]-3,6 -bis(ethylamino)-2,7 -dimethylxanthylium was estimated to be not readily biodegradable in water.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2016) for the read across chemical 3',6'-Bbis(diethylamino)spiro[isobenzofuran-1(3h),9'-[9h] xanthene]-3-one (CAS no. 509-34-2), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 3',6'-Bbis(diethylamino)spiro[isobenzofuran-1(3h),9'-[9h] xanthene]-3-one. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance 3',6'-Bbis(diethylamino)spiro[isobenzofuran-1(3h),9'-[9h]xanthene]-3-one was determined to be 0 and 1% degradation by BOD, TOC removal and HPLC in 28 days. Thus, based on percentage degradation, 3',6'-Bbis(diethylamino)spiro[isobenzofuran-1(3h),9'-[9h]xanthene]- 3 -one was considered to be not readily biodegradable in nature.
Another biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 9-(2-carboxyphenyl)-3,6-bis(diethylamino) xanthenium chloride (CAS no. 81-88-9) (J-CHECK, 2017) . Concentration of inoculum i.e, sludge was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthenium chloride was determined to be 0, 2 and 7% degradation by BOD, TOC removal and Uv-Vis parameter in 28 days. Thus, based on percentage degradation, substance 9 -(2 -carboxyphenyl)-3,6 -bis(diethylamino)xanthenium chloride is considered to be not readily biodegradable in nature.
For the read across chemical 2 -[(2-cyanoethyl){4-[(4-nitrophenyl)diazenyl]phenyl}amino]ethyl benzoate (CAS no. 40690-89-9) from authoritative database (J-CHECK, 2017 and EnviChem, 2014), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2 -[(2 -cyanoethyl){4 -[(4 -nitrophenyl)diazenyl]phenyl}amino] ethyl benzoate. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 2 -[(2 -cyanoethyl){4 -[(4 -nitrophenyl)diazenyl]phenyl}amino]ethyl benzoate was determined to be 6% by both BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 2 -[(2 -cyanoethyl){4 -[(4 -nitrophenyl)diazenyl]phenyl}amino]ethyl benzoate is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium(from OECD QSAR toolbox version 3.3, 2017) and for its read across substance (from authoritative database J-CHECK and EnviChem), it can be concluded that the test substance 9 -[2 -(ethoxycarbonyl)phenyl]-3,6 -bis(ethylamino)- 2,7 -dimethylxanthyliumcan be expected to be not readily biodegradable in nature.
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