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Toxicological information

Acute Toxicity: oral

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Administrative data

Endpoint:
acute toxicity: oral
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:
Data is predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached

Data source

Reference
Reference Type:
other: estimated data
Title:
[R]: 506 mg/kg; Estimation for LD50 for CAS 15876-47-8
Author:
Sustainability Support Services (Europe) AB
Year:
2017
Bibliographic source:
OECD QSAR version 3.4 with log Kow as the primary prediction

Materials and methods

Test guideline
Qualifier:
equivalent or similar to
Guideline:
other: estimated
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4
GLP compliance:
not specified
Test type:
other: not specified
Limit test:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- IUPAC Name: [7-hydroxy-8-[(4-sulpho-1-naphthyl)azo]naphthalene-1,3-disulphonato(3-)]aluminium
- Mol. formula: C20H11AlN2O10S3
- Molecular Weight: 562.491 g/mole
- Smiles: S(c1c2c(c(\N=N\c3c4c(cccc4)c(S(=O)(=O)[O-])cc3)c(cc2)O)cc(S(=O)(=O)[O-])c1)(=O)(=O)[O-].[Al+3]
- InChI: 1S/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/b22-21+;
Specific details on test material used for the study:
- IUPAC Name: [7-hydroxy-8-[(4-sulpho-1-naphthyl)azo]naphthalene-1,3-disulphonato(3-)]aluminium
- Mol. formula: C20H11AlN2O10S3
- Molecular Weight: 562.491 g/mole
- Smiles: S(c1c2c(c(\N=N\c3c4c(cccc4)c(S(=O)(=O)[O-])cc3)c(cc2)O)cc(S(=O)(=O)[O-])c1)(=O)(=O)[O-].[Al+3]
- InChI: 1S/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/b22-21+;

Test animals

Species:
rat
Strain:
Wistar
Sex:
male/female
Details on test animals and environmental conditions:
not specified

Administration / exposure

Route of administration:
oral: gavage
Vehicle:
not specified
Details on oral exposure:
not specified
Doses:
506 mg/kg
No. of animals per sex per dose:
not specified
Control animals:
not specified
Details on study design:
not specified
Statistics:
not specified

Results and discussion

Preliminary study:
not specified
Effect levels
Sex:
male/female
Dose descriptor:
LD50
Effect level:
506 mg/kg bw
Based on:
test mat.
Remarks on result:
other: 50% mortality observed
Mortality:
not specified
Clinical signs:
not specified
Body weight:
not specified
Gross pathology:
not specified
Other findings:
not specified

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 "g" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkene AND Ammonium salt AND Aromatic amine AND Aryl 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 Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 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, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] 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 Sulfonic acid AND Sulfonic acid derivative AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Similarity boundary:Target: CCN(CC)c1ccc(C(=C2C=CC(=N{+}(CC)CC)C=C2)c2ccc(S(=O)(=O)O{-})cc2S(O)(=O)=O)cc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.418

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.49

Applicant's summary and conclusion

Interpretation of results:
Category 4 based on GHS criteria
Remarks:
Migrated information
Conclusions:
LD50 was estimated to be 506 mg/kg bw when male and female Wistar rats were treated with [7-hydroxy-8-[(4-sulpho-1-naphthyl)azo]naphthalene-1,3-disulphonato(3-)]aluminium via oral gavage route.
Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for [7-hydroxy-8-[(4-sulpho-1-naphthyl)azo]naphthalene-1,3-disulphonato(3-)]aluminium (15876-47-8). LD50 was estimated to be 506 mg/kg bw when male and female Wistar rats were treated with [7-hydroxy-8-[(4-sulpho-1-naphthyl)azo]naphthalene-1,3-disulphonato(3-)]aluminium via oral gavage route.