Registration Dossier
Registration Dossier
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: 273-662-3 | CAS number: 68991-98-0
- 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 3.4 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate}
- Molecular formula : C50H44Cl2N18O24S6.6Na
- Molecular weight : 1544.3016 g/mol
- Smiles notation : CCN1C(=C(C(=C(C1=O)N=NC2=CC(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)NC3=NC(=NC(=N3)NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)NC7=C(C=C(C(=C7)N=NC8=C(C(=C(N(C8=O)CC)[O-])C(=N)[O-])C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)C)C(=N)[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- InChl : 1S/C50H44Cl2N18O24S6/c1-5-69-41(73)35(39(53)71)19(3)37(43(69)75)67-65-27-15-25(31(97(83,84)85)17-33(27)99(89,90)91)57-49-61-45(51)59-47(63-49)55-23-11-9-21(29(13-23)95(77,78)79)7-8-22-10-12-24(14-30(22)96(80,81)82)56-48-60-46(52)62-50(64-48)58-26-16-28(34(100(92,93)94)18-32(26)98(86,87)88)66-68-38-20(4)36(40(54)72)42(74)70(6-2)44(38)76/h7-18,75-76H,5-6H2,1-4H3,(H2,53,71)(H2,54,72)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,55,57,59,61,63)(H2,56,58,60,62,64)/b8-7?,67-65+,68-66+
- Substance type : Organic
- Physical state : Solid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Micro-organisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 1.6
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 1.6% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The test chemical hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydro pyridin-3-yl)diazenyl]benzene-1,3-disulfonate} was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate}(CAS no. 68991 -98 -0) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 1.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} 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" )
and "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SNAr AND SNAr >>
Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic
substitution >> Halo-triazines by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Acrylamides AND
Triazines, Aromatic AND Vinyl/Allyl Alcohols by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 2) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as longer than months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR
Non-covalent interaction >> DNA intercalation >> Quinones and
Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via
ROS formation (indirect) >> N,N-Dialkyldithiocarbamate Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Quinones
and Trihydroxybenzenes OR SN1 OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Amino Anthraquinones OR SN2 OR SN2
>> Alkylation OR SN2 >> Alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines by DNA binding by OASIS v.1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acidic [90,100] AND No pKb value
by Ionization at pH = 1
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acidic [0,10) by Ionization at
pH = 1
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acidic [90,100] AND No pKb value
by Ionization at pH = 7.4
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Basic [90,100] by Ionization at
pH = 7.4
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.135
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.12
Description of key information
Biodegradability of hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate}(CAS no. 68991 -98 -0) is predicted using QSAR toolbox version 3.4 (2018) with logKow as the primary descriptor. Test substance undergoes 1.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} 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 hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} (CAS No. 68991 -98 -0) and various supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2018) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} (CAS No. 68991 -98 -0) was estimated.Test substance undergoes 1.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} was estimated to be not readily biodegradable in water.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical disodium 2,2'-ethene-1,2-diylbis{5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate} (CAS no. 16090-02-1), biodegradation experiment was carried out using river die away test for 35 days for evaluating the percentage biodegradability of read across substance disodium 2,2'-ethene-1,2 -diylbis{5 -[(4 -anilino-6 -morpholin-4 -yl-1,3,5 -triazin-2 -yl)amino]benzenesulfonate}. Initial test substance conc. used was 1 mg/l (1000 ppb). The percentage degradation of substance disodium 2,2'-ethene-1,2 -diylbis{5 -[(4 -anilino-6 -morpholin-4 -yl-1,3,5 -triazin-2 -yl)amino]benzenesulfonate} was determined to be 0% after 35 days by using CO2 evolution parameter. Thus, based on percentage degradation, disodium 2,2'-ethene-1,2 -diylbis{5 -[(4 -anilino-6 -morpholin-4 -yl-1,3,5 -triazin-2 -yl)amino]benzenesulfonate} is considered to be not readily biodegradable in nature.
For the same read across chemical disodium 2,2'-ethene-1,2 -diylbis{5 -[(4 -anilino-6 -morpholin-4 -yl-1,3,5 -triazin-2 -yl)amino]benzenesulfonate} (CAS no. 16090 -02 -1), biodegradation study was conducted for 5 days for evaluating the percentage biodegradability of read across substance disodium 2,2'-ethene-1,2 -diylbis{5 -[(4 -anilino-6 -morpholin-4 -yl-1,3,5 -triazin-2 -yl)amino]benzenesulfonate} (HSDB, 2017). Bacteria was used as a test inoculum for the study. The 5 day BOD value of chemical disodium 2,2'-ethene-1,2 -diylbis{5 -[(4 -anilino-6 -morpholin-4 -yl-1,3,5 -triazin-2 -yl)amino]benzenesulfonate} was determined to be 0 g O2/g test material. Thus, based on this BOD5 value, substance disodium 2,2'-ethene-1,2 -diylbis{5 -[(4 -anilino-6 -morpholin-4 -yl-1,3,5 -triazin-2 -yl)amino]benzenesulfonate} is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} (from OECD QSAR toolbox version 3.4, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the test substance hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate}can be expected to be not readily biodegradable in nature.
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.
