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EC number: 221-409-2 | CAS number: 3087-16-9
- 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:
- equivalent or similar 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 (as cited in study report): Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt
- Molecular formula (if other than submission substance): C27H26N2O7S2.Na
- Molecular weight (if other than submission substance): 576.623 g/mol
- Smiles notation (if other than submission substance): 1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1
-InChI: c12c(\C(c3ccc(N(C)C)cc3)=C3/C=C\C(=[N+](/C)C)C=C3)c(O)c(S(=O)(=O)[O-])cc1cc(S(=O)(=O)[O-])cc2.[Na+]
- Substance type: Organic - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 1.86
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 1.86% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of Hydrogen [4-[4-(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt (CAS no. 3087 -16 -9) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 1.86% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt 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" or "e" or "f" or "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl AND Fused carbocyclic aromatic AND Naphtalene
AND Phenol AND Sulfonic acid by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl AND Fused carbocyclic aromatic AND Naphtalene
AND Overlapping groups AND Phenol AND Sulfonic acid by Organic
Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic
Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND
Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Hydroxy,
aromatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND
Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND
Suflur {v+4} or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic
functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Cation AND Hydroxy compound AND Phenol AND Sulfonic acid
derivative AND Tertiary amine AND Tertiary mixed amine by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Cation AND Hydroxy compound AND Phenol AND Sulfonic acid
derivative AND Tertiary amine AND Tertiary mixed amine by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "i"
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 OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary
Aromatic Amines OR Non-covalent interaction >> DNA intercalation >>
Quinones OR Radical OR Radical >> Generation of ROS by glutathione
depletion (indirect) OR Radical >> Generation of ROS by glutathione
depletion (indirect) >> Haloalkanes Containing Heteroatom 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) >> C-Nitroso
Compounds OR Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones 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 metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >> Amino
Anthraquinones OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Nitro Azoarenes OR SN1 >> Nucleophilic substitution after
glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and
related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> DNA alkylation OR SN2 >> DNA
alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2
reaction with aziridinium and/or cyclic sulfonium ion formation
(enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or
cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Specific Acetate Esters by DNA binding by OASIS v.1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Acyl Halides OR Acylation >> P450 Mediated
Activation to Acyl Halides >> 1,1-Dihaloalkanes OR Michael addition OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Hydroquinones OR No alert found
OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation >> Aromatic
azo OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas by DNA
binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group OR Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 516
Da
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 793
Da
Description of key information
Biodegradability of Hydrogen [4-[4-(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt (CAS no. 3087 -16 -9) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 1.86% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt 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
1 predicted data for the target compound Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt(CAS no. 3087-16-9) and the total 3 weight of evidence studies (from authoritative database) 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 QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt(CAS no. 3087-16-9) was estimated. Test substance undergoes 1.86% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Hydrogen [4 -[4 -(dimethylamino)-α-(2 -hydroxy-3,6 -disulphonato-1 -naphthyl)benzylidene]cyclohexa-2,5 -dien-1 -ylidene]dimethylammonium, monosodium salt was estimated to be not readily biodegradable in water.
In a weight of evidence study from authoritative database (J-CHECK, 2016) for read across substance sodium 3 -({[4 -([4 -(dimethylamino)phenyl]{4 -[ethyl(3 -sulfonatobenzyl)amino]phenyl}methylene)cyclohexa-2,5 -dien-1 -ylidene](ethyl)ammonio}methyl)benzenesulfonate(CAS no. 1694-09-3),biodegradation experiment was conducted for 28 days. Concentration of inoculum i.e, activated sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance was determined to be 1, 4 and 0% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, sodium 3 -({[4 -([4 -(dimethylamino)phenyl]{4 -[ethyl(3 -sulfonatobenzyl)amino]phenyl}methylene)cyclohexa-2,5 -dien-1 -ylidene](ethyl)ammonio}methyl)benzenesulfonate is considered to be not readily biodegradable in nature.
Another supporting study of biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance sodium 4 -[3,6 -bis(diethylamino)-2,7 -dimethylxanthenium-9 -yl]benzene-1,3 -disulfonate (CAS no. 3520 -42 -1) (J-CHECK). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) and other guideline “Biodegradation test of a chemical substance using a microorganism etc.” provided in “the Notice on the Test Method Concerning New Chemical Substances", respectively. Concentration of inoculum i.e, activated sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance was determined to be 6, 0 and 0% by O2 consumption, TOC removal, Test mat. analysis and HPLC parameter in 28 days. Thus, based on percentage degradation, sodium 4 -[3,6 -bis(diethylamino)-2,7 -dimethylxanthenium-9 -yl]benzene-1,3 -disulfonate is considered to be not readily biodegradable in nature.
In an additional study of read across substance 2'-anilino-6'-[cyclohexyl(methyl)amino]-3'-methyl-3H-spiro[2 -benzofuran-1,9'-xanthen]-3 -one (CAS no. 55250 -84 -5) from authoritative database (J-CHECK, 2016),concentration of inoculum i.e, activated sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to be 0% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 2'-anilino-6'-[cyclohexyl(methyl)amino]-3'-methyl-3H-spiro[2 -benzofuran-1,9'-xanthen]-3 -one is considered to be not readily biodegradable in nature.
On the basis of above results for target chemicalHydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt(from OECD QSAR toolbox version 3.3) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the test substance 4Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt can be expected to be not readily biodegradable in nature.
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