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EC number: 301-568-5 | CAS number: 94022-69-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
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- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
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- 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

Endpoint summary
Administrative data
Description of key information
Skin Sensitization:
The skin sensitization potential of 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid was estimated by SSS (2018) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid was predicted to be not sensitizing to the skin of female guinea pigs.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 v3.4 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 v3.4
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Specific details on test material used for the study:
- - Name of test material: 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid
- IUPAC name: 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid
- Molecular formula: C60H40Cl2N14O26S8
- Molecular weight: 1700.482 g/mole
- Smiles c1ccc2c(c1)ccc(c2S(=O)(=O)O)/N=N/c3c(cc4cc(cc(c4c3O)Nc5nc(nc(n5)Cl)Nc6ccc(c(c6)S(=O)(=O)O)/C=C/c7c(cccc7S(=O)(=O)O)Nc8nc (nc(n8)Cl)Nc9cc(cc1c9c(c(c(c1)S(=O)(=O)O)/N=N/c1ccc2ccccc2c1S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- InChl: 1S/C60H40Cl2N14O26S8/c61-55-67-57(71-59(69-55)65-41-25-33(103(79,80)81)20-30-22-45(107(91,92)93)49(51(77)47(30)41)75-73-39-18-14-27-6-1-3-8-35(27)53(39)109(97,98)99)63-32-16-12-29(44(24-32)106(88,89)90)13-17-37-38(10-5-11-43(37)105(85,86)87)64-58-68-56(62)70-60(72-58)66-42-26-34(104(82,83)84)21-31-23-46(108(94,95)96)50(52(78)48(31)42)76-74-40-19-15-28-7-2-4-9-36(28)54(40)110(100,101)102/h1-26,77-78H,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H2,63,65,67,69,71)(H2,64,66,68,70,72)/b17-13+,75-73+,76-74+
- Substance type: Organic
- Physical state: Solid - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- female
- Details on test animals and environmental conditions:
- no data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- Details on study design:
- no dataa available
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- no reactions observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Negative
- Conclusions:
- 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid was predicted to be not sensitizing to the skin of female guinea pigs.
- Executive summary:
The skin sensitization potential of 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid was estimated by SSS (2018) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid was predicted to be not sensitizing to the skin of female guinea pigs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode 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 (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and "t" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Azo
compound OR Halogen derivative OR Hydroxy compound OR Phenol OR Sulfonic
acid OR Sulfonic acid derivative by Organic functional groups, Norbert
Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen,
two aromatic attach [-N-] OR Amino Triazine/Pyrazine/Pyrimidine OR
Aromatic Carbon [C] OR Aromatic Nitrogen OR Azo [-N=N-] OR Chlorine,
aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR Hydroxy,
aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous
sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach
[>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach
[-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate,
aromatic attach [-SO2-O] OR Sym-Triazine ring by Organic functional
groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR
Aromatic heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Fused
carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR
Aromatic heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Fused
carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid OR
Triazine by Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinone methides OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> Alpha, Beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> Alpha, Beta-Unsaturated Aldehydes OR AN2 >> Thioacylation
via nucleophilic addition after cysteine-mediated thioketene formation
OR AN2 >> Thioacylation via nucleophilic addition after
cysteine-mediated thioketene formation >> Haloalkenes with
Electron-Withdrawing Groups OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary
Aromatic Amines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> ROS formation after GSH depletion OR Radical >> ROS formation after
GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines OR Radical >> ROS formation after GSH
depletion >> Quinone methides OR SN1 OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines
OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Alkylation, direct
acting epoxides and related after P450-mediated metabolic activation OR
SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation >> Haloalkenes with
Electron-Withdrawing Groups by DNA binding by OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to the quinoid type structures OR AN2 >> Michael addition to the quinoid
type structures >> N-Subsituted Aromatic Amines OR AN2 >> Michael
addition to the quinoid type structures >> Substituted Phenols OR AN2 >>
Michael-type addition to activated double bonds in vinyl pyridines OR
AN2 >> Michael-type addition to activated double bonds in vinyl
pyridines >> Ethenyl Pyridines by Protein binding alerts for Chromosomal
aberration by OASIS v.1.2
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Aqueous
Solubility < 0.000005 g/L AND (!Undefined)Group All Aqueous Solubility <
0.00002 g/L AND (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND
(!Undefined)Group All log Kow < -3.1 AND (!Undefined)Group All log Kow >
9 AND (!Undefined)Group All Melting Point > 200 C AND Group All
Molecular Weight > 650 g/mol by Eye irritation/corrosion Exclusion rules
by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400
g/kg OR (N/A) OR Exclusion rules not met OR Group All Aqueous Solubility
< 0.000005 g/L OR Group All Aqueous Solubility < 0.00002 g/L OR Group
All log Kow < -3.1 OR Group All log Kow > 9 OR Group All Melting Point >
200 C OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Aqueous
Solubility < 0.0005 g/L OR Group C Melting Point > 55 C OR Group C
Molecular Weight > 380 g/mol OR Group CHal Melting Point > 65 C OR Group
CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN
Molecular Weight > 290 g/mol OR Group CNS Aqueous Solubility < 0.006 g/l
OR Group CNS log Kow > 1.5 OR Group CNS log Kow > 3.6 OR Group CNS
Melting Point > 200 C OR Group CNS Melting Point > 50 C OR Group CNS
Molecular Weight > 620 g/mol by Eye irritation/corrosion Exclusion rules
by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S AND Group
17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical
elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens F by
Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Halobenzenes (Hepatotoxicity)
Rank A by Repeated dose (HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Phenols (Mucous membrane
irritation) Rank C by Repeated dose (HESS)
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log BCF max which is >= 2.58
log(L/kg wet)
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log BCF max which is <= 3.58
log(L/kg wet)
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin Sensitization:
Various studies have been investigated to ascertain the degree of dermal sensitization caused by 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid. These include in vivo experiments in guinea pigs for the target chemical as well as its structurally similar read across chemicals, 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4)( Reactive Red 198)[CAS: 145017-98-7] andTetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate(Brilliant Black 1)[CAS: 2519-30-4].The experimental results have also been compared with the predictions obtained from OECD QSAR toolbox.
The skin sensitization potential of 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7 -disulphonic] acid was estimated by SSS (2018) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5 -triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid was predicted to be not sensitizing to the skin of female guinea pigs.
This is supported by the results of the Patch tests performed by Bianca Maria Manzini et.al (Contact Dermatitis, 1996, 35, 313) on 312 consecutive patients to determine the allergic potential of the structurally similar read across chemical, , 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4) (Reactive Red 198) [CAS: 145017-98-7].
312 consecutive patients underwent patch tests with reactive dyes to determine the allergic contact dermatitis potential.
The dyes tested were provided as powder by Hoechst and were dispersed in petrolatum. The dyes were applied to the healthy sin of the back with Finn Chambers, on Scanpor tape for 3 days and read at 3 hours after removal and at 4 days according to ICDRG Scoring pattern. The concentration used was 5% in 119 patients and 10% in 193 patients.
No positive allergic or irritant reactions were observed in the volunteers when tested with 5% and 10% concentration of the dye.
Hence, Reactive Red 198 can be considered to not sensitizing to human skin.
The above results are supported by the experimental study summarized in Joint FAO/WHO Expert Committee on Food Additives; (WHO Food Additives Series 16; IPCS INCHEM; 1975; for the structurally similar read across chemical, Tetra sodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate (Brilliant Black 1)[CAS: 2519-30-4].
Since the guinea pigs did not elicit any sensitizing effect, the test chemical Brilliant Black 1 (CAS No: 2519-30-4) was considered to be not sensitizing to the guinea pigs.
Based on the available studies for the target as well as its structurally similar read across chemicals and applying the weight of evidence approach, 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid can be considered to be not sensitizing to skin. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Available data for 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid indicates that it is not likely to cause any dermal sensitization to skin.
4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid can be considered to be not sensitizer to skin and can be classified under the category “Not Classified” as per CLP regulation.
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