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Toxicological information

Skin irritation / corrosion

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Administrative data

Endpoint:
skin 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:
2016
Bibliographic source:
SSS QSAR Prediction Team

Materials and methods

Test guideline
Qualifier:
according to
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
Name:
Unnamed
Type:
Constituent
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

Test animals

Species:
rabbit
Strain:
New Zealand White

Test system

Type of coverage:
semiocclusive
Preparation of test site:
abraded
Vehicle:
physiological saline
Controls:
yes
Amount / concentration applied:
No data
Duration of treatment / exposure:
4 hours
Observation period:
30 min , 60 min , and 24, 48, 72 hours later and 7, 14 days
Number of animals:
3
Details on study design:
No data

Results and discussion

In vivo

Results
Irritation parameter:
overall irritation score
Basis:
mean
Time point:
other: 72 hrs
Score:
0
Max. score:
0
Reversibility:
no data
Remarks on result:
other: not irritating
Irritant / corrosive response data:
not irritating
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 ("g" and ( not "h") )  )  and ("i" and "j" )  )

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 Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [0,10) by Ionization at pH = 9

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No pKb value by Ionization at pH = 9

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.99

Domain logical expression index: "j"

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 non-irritating in an in vivo test on New Zealand White rabbits.
Executive summary:

Skin irritation property oftetrasodium 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 tobe non-irritating in an in vivo test on New Zealand White rabbits.