Tris[5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonato(2-)]dialuminium

Endpoint summary

Description of key information

5-amino-4-hydroxy-3-[(e)-phenyldiazenyl] naphthalene-2,7-disulfonic acid is non toxic by oral route 

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from QSAR Toolbox 3.4.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

equivalent or similar to guideline

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: estimated

Limit test:

no

Species:

rat

Strain:

not specified

Sex:

not specified

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

other: Oral

Vehicle:

not specified

Details on oral exposure:

No data available

Doses:

No data available

No. of animals per sex per dose:

No data available

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Sex:

not specified

Dose descriptor:

LD50

Effect level:

9 816 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50 % mortality observed

Mortality:

50 % mortality observed in treated rats.

Clinical signs:

other: No data available

Gross pathology:

No data available

Other findings:

No data available

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 ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and "p" )  and ("q" and ( not "r") )  )  and "s" )  and ("t" and "u" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aniline AND Aryl AND Azo 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 Aniline AND Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene 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 Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Hydroxy, aromatic attach [-OH] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] 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: "e"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Azo compound AND Hydroxy compound AND Phenol AND Primary amine AND Primary aromatic amine AND Sulfonic acid 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 OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Acyl Halides OR Acylation >> P450 Mediated Activation to Acyl Halides >> 1,1-Dihaloalkanes OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Sulfonylureas OR Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >> Quinone-imines OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Activated haloarenes OR Low reactive OR Low reactive >> N-substituted aromatic amides OR Low reactive >> Sulfanilic acid derivatives OR Moderate reactive OR Moderate reactive >> Activated 1,3,5-triazine derivatives by DPRA Cysteine peptide depletion

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as AN2 >> Michael addition to activated double bonds OR AN2 >> Michael addition to activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael-type addition to quinoid structures  >> N-Substituted Aromatic Amines OR Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> Activated electrophilic ethenylarenes  OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aromatic carbonyl compounds by Protein binding by OASIS v1.4

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "n"

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: "o"

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 >> Substituted Anilines by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as > 100 days by Ultimate biodeg

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.372

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.36

Interpretation of results:

not classified

Remarks:

Migrated informationCriteria used for interpretation of results: EU

Conclusions:

Estimated LD50 was considered to be 9816 mg/kg bw when rats treated with 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl]naphthalene-2,7-disulfonic acid orally.

Executive summary:

Acute oral toxicity was estimated usingQSAR Toolbox 3.4. (2016) in rats by using 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl]naphthalene-2,7-disulfonic acid orally. 50 % mortality observed in treated rats. Therefore, estimated LD50 was considered to be 9816 mg/kg bw when rats treated with 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl]naphthalene-2,7-disulfonic acid orally.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

9 816 mg/kg bw

Quality of whole database:

Data K2 and from QSAR Toolbox 3.4. (2016)

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Acute oral toxicity:

Data available for target 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl] naphthalene-2,7-disulfonic acid (CAS no 68475-50-3) and its read across C.I. Acid Orange 10 (CAS no 1936-15-8) and Naphthionic acid (CAS no 84-86-6) for acute oral toxicity are summarized as below 

Based on the prediction done by usingQSAR Toolbox 3.4. (2016), acute oral toxicity was estimated in rats by using 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl] naphthalene-2,7-disulfonic acid orally. 50 % mortality observed in treated rats. Therefore, estimated LD50 was considered to be 9816 mg/kg bw whenrats treated with5-amino-4-hydroxy-3-[(e)-phenyldiazenyl] naphthalene-2,7-disulfonic acid orally.

In a study conducted by National Toxicology Program (1987) for read across, acute oral toxicity was evaluated in F344/N male and female rat and B6C3F1 male and female mice by using C.I. Acid Orange 10 in the concentration of 600, 1250, 2500, 5000, 10000 and 20000 mg/kg bw for rats and 900, 1875, 3750, 7500, 15000 and 30000 mg/kg bw for mice orally in feed and observed for 14 days. No effect on survival and clinical sign were observed in treated male and female rat and mice. In addition, No gross pathological changes were observed in 20000 and 30000 mg/kg bw treated male and female rats and mice. Therefore,  LD50 was considered to be > 20000 mg/kg bw for rats and >30000 mg/kg bw for mice when treated with C.I. Acid Orange 10 orally in feed for 24 hours. 

In a Toxnet Database (2016) and National Technical Information Service (1991) for read across, acute oral toxicity was given for rats by using Naphthionic acid in the concentration of 7500 mg/kg bw as a 50% solution in peanut oil orally by gavage. No effect on survival and clinical sign were observed in treated rats. In addition, No gross pathological and histopathological changes were observed in treated rats. Therefore,  LD50 was considered to be > 7500 mg/kg bw when rats were treated with Naphthionic acid orally by gavage.

Thus, based on weight of evidence for target 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl] naphthalene-2,7-disulfonic acid (CAS no 68475-50-3) and and its read across C.I. Acid Orange 10 (CAS no 1936-15-8) and Naphthionic acid (CAS no 84-86-6) is likely to non hazardous by oral route as per criteria of CLP regulation

Justification for selection of acute toxicity – oral endpoint
Estimated LD50 was considered to be 9816 mg/kg bw when rats treated with 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl] naphthalene-2,7-disulfonic acid orally.

Justification for classification or non-classification

Based on weight of evidence for target 5-amino-4-hydroxy-3-[(e)-phenyldiazenyl] naphthalene-2,7-disulfonic acid (CAS no 68475-50-3) and and its read across C.I. Acid Orange 10 (CAS no 1936-15-8) and Naphthionic acid (CAS no 84-86-6) is likely to non hazardous by oral route as per criteria of CLP regulation