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EC number: 219-746-5 | CAS number: 2519-30-4
Eye irritation
Administrative data
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: not irritating; Estimation for Irritation / Corrosion for CAS 2519-30-4
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Prediction is done using QSAR Toolbox version 3.3
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate
- EC Number:
- 219-746-5
- EC Name:
- Tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate
- Cas Number:
- 2519-30-4
- Molecular formula:
- C28H21N5O14S4.4Na
- IUPAC Name:
- tetrasodium 4-acetamido-5-hydroxy-6-({7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]-1-naphthyl}diazenyl)naphthalene-1,7-disulfonate
- Details on test material:
- - Name of test material (as cited in study report): tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate- Molecular formula (if other than submission substance): C28H17N5Na4O14S4- Molecular weight (if other than submission substance):867.66716 g\mol- SMILES:CC(=O)Nc1ccc(S(=O)(=O)O{-}.[Na]{+})c2cc(S(=O)(=O)O{-}.[Na]{+})c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O{-}.[Na]{+})cc4)c4ccc(S(=O)(=O)O{-}.[Na]{+})cc34)c(O)c12- Substance type: Organic- Physical state: Solid
Constituent 1
Test animals / tissue source
- Species:
- rabbit
- Strain:
- not specified
- Details on test animals or tissues and environmental conditions:
- no data
Test system
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- no data
- Duration of treatment / exposure:
- single dose
- Observation period (in vivo):
- 1, 7, 24, 48, 72 hours
- Number of animals or in vitro replicates:
- 6
- Details on study design:
- no data
Results and discussion
In vivo
Results
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: 1 hour
- Score:
- 0
- Max. score:
- 0
- Reversibility:
- not specified
- Remarks on result:
- other: not irritant
- Irritant / corrosive response data:
- not irritant
- Other effects:
- no data
Any other information on results incl. tables
Estimation method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a" or "b" or "c" or "d" or "e" ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and ("j" and ( not "k") ) ) and ("l" and "m" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Aryl AND Azo AND Carboxamide AND Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic Functional groups
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Aryl AND Azo AND Carboxamide AND Fused carbocyclic aromatic AND Overlapping groups AND Phenol AND Sulfonic acid by Organic Functional groups (nested)
Domain logical expression index: "d"
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 Amide, aliphatic attach [-C(=O)N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Hydroxy, aromatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] 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: "e"
Referential boundary: The target chemical should be classified as Anion AND Aromatic compound AND Azo compound AND Carbonic acid derivative AND Carboxylic acid amide AND Carboxylic acid derivative AND Carboxylic acid sec. amide AND Cation AND Hydroxy compound AND Phenol AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain by DNA binding by OASIS v.1.3
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v1.1
Domain logical expression index: "k"
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 by Protein binding alerts for Chromosomal aberration by OASIS v1.1
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of log Kow which is >= -2.99
Domain logical expression index: "m"
Parametric boundary:The target chemical should have a value of log Kow which is <= 0.323
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated informationCriteria used for interpretation of results: EU
- Conclusions:
- The substance tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate is estimated to be not irritating in an in vivo test on rabbits.
- Executive summary:
</font> Eye irritation property of tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonateis predicted using QSAR toolbox version 3.3.
The substancetetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonateis estimated to be not irritating in an in vivo test on rabbits.
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