Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate

Acute Toxicity: dermal

Administrative data

Endpoint:

acute toxicity: dermal

Type of information:

(Q)SAR

Adequacy of study:

key study

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 prediction is done using QSAR Toolbox version 3.3 and thr supportig QMRF has been attached.

Data source

Reference

Reference Type:

other: Predicted data

Title:

Estimation for LD50 for CAS 4553-89-3

Author:

Sustainability Support Services (Europe) AB

Year:

2015

Bibliographic source:

OECD QSAR Toolbox version 3.3

Materials and methods

Principles of method if other than guideline:

The prediction is done using QSAR Toolbox version 3.

GLP compliance:

no

Test type:

standard acute method

Test material

Test material information

Constituent 1

Reference substance name:

Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate

EC Number:

224-924-0

EC Name:

Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate

Cas Number:

4553-89-3

Molecular formula:

C27H20N4O9S2.2Na

IUPAC Name:

disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate

Test material form:

solid: particulate/powder

Details on test material:

- Name of test material (as cited in study report): Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate)
- Molecular formula: C27H20N4O9S2.2Na
- Molecular weight: 654.58 g/mol
- Substance type: Organic
- Physical state: Solid

Test animals

Species:

rabbit

Strain:

not specified

Sex:

not specified

Administration / exposure

Type of coverage:

not specified

Vehicle:

not specified

Duration of exposure:

24 hr

Doses:

no data available

No. of animals per sex per dose:

no data available

Control animals:

not specified

Results and discussion

Effect levels

Key result

Sex:

male/female

Dose descriptor:

LD50

Effect level:

35 636.23 mg/kg bw

Based on:

test mat.

Mortality:

no data available

Clinical signs:

other: no data available

Gross pathology:

no data available

Other findings:

no data available

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LD50
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" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and "k" )  )

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 No alert found by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acid moiety AND Benzyl Alcohols AND Phenols, Poly AND Salt by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Alcohol AND Anion AND Aromatic compound AND Azo compound AND Cation AND Hydroxy compound AND Phenol AND Primary alcohol AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as 1,2-aminoalcohol OR 1,2-diol OR Acetal OR Aldehyde OR Alkene OR Alkyl bromide OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkylarylether OR Alkylthiol OR Alkyne OR Alpha-hydroxyacid OR Amine OR Aryl bromide OR Aryl chloride OR Aryl fluoride OR Aryl halide OR Carbamic acid ester (uretane) OR Carbonic acid derivative OR Carbonic acid diester OR Carbonic acid ester halide OR Carbonyl compound OR Carboxylic acid OR Carboxylic acid amide OR Carboxylic acid anhydride OR Carboxylic acid derivative OR Carboxylic acid ester OR Carboxylic acid orthoester OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR Carboxylic acid tert. amide OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Disulfide OR Enolether OR Ether OR Guanidine OR Halogen derivative OR Hemiacetal OR Heterocyclic compound OR Hydroperoxide OR Hydroxylamine OR Imine OR Isothiourea OR Ketone OR Lactam OR Lactone OR Nitrate OR Nitrile OR Nitro compound OR No functional group found OR N-oxide OR Orthocarboxylic acid derivative OR Oxime OR Peroxide OR Phosphine OR Phosphinoxide OR Phosphonic acid OR Phosphonic acid derivative OR Phosphonic acid ester OR Phosphoric acid OR Phosphoric acid derivative OR Phosphoric acid ester OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Quaternary ammonium salt OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Sulfenic acid derivative OR Sulfonic acid OR Sulfonyl halide OR Sulfuric acid derivative OR Tertiary alcohol OR Tertiary aliphatic amine OR Tertiary amine OR Thiocarbonic acid derivative OR Thioether OR Thiol OR Thiolactone OR Thiophosphoric acid amide OR Thiophosphoric acid derivative OR Thiophosphoric acid ester OR Thiourea by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alcohol AND Aryl AND Azo AND Benzyl AND Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyne OR Allyl OR Alpha,beta unsaturated aldehyde OR Benzotriazole OR Biphenyl OR Cycloalkane OR Ether OR Fused heterocyclic aromatic OR Fused saturated heterocycles OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Isopropyl OR Ketone OR No functional group found OR Phosphite ester OR Pyridine OR Quinoline/ Isoquinoline OR Saturated heterocyclic fragment OR Silane OR tert-Butyl OR Tetralin OR Thiophosphate OR Tin, organo OR Triazine OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.269

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.03

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

The median lethal dose (LD50) for the substance Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate is estimated to be 35636.23 mg/Kg in rabbits via dermal route.

Executive summary:

The acute toxicity by dermal route of Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate) is estimated using QSAR Toolbox version 3.3. The median lethal dose (LD50) for the substance Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate is estimated to be 35636.23 mg/Kg in rabbits via dermal route. This value indicates that the substance is not likely to exhibit toxicity by dermal route as per the CLP criteria.