4-aminoazobenzene-3,4'-disulphonic acid

Endpoint summary

Description of key information

LD50 was estimated to be 5375.854492188 mg/kg bw when rats were treated with 4-aminoazobenzene-3, 4'-disulphonic acid. 

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 version 3.3

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

equivalent or similar to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Test type:

other: No data

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:

oral: unspecified

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

Preliminary study:

No data available

Sex:

not specified

Dose descriptor:

LD50

Effect level:

5 375.854 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50 % mortality observed

Mortality:

No data available

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 "m" )  )

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 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 Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo [-N=N-] 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: "e"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Azo compound 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 OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as 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 >> Hydroquinones OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At OR Group 17 - Halogens I OR Group 7 - Trans.Metals Mn,Tc,Re by Chemical elements

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.08

Domain logical expression index: "m"

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:

LD50 was estimated to be 5375.854492188 mg/kg bw when rats were treated with 4-aminoazobenzene-3, 4'-disulphonic acid.

Executive summary:

Acute oral toxicity was estimated in rats by using 4-aminoazobenzene-3, 4'-disulphonic acid. 50% mortality was estimated at 5375.854492188 mg/kg bw. Therefore, LD50 was estimated to be 5375.854492188 mg/kg bw when rats were treated with 4-aminoazobenzene-3, 4'-disulphonic acid.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

5 375.854 mg/kg bw

Quality of whole database:

Data is of Klimisch 2 and from QSAR Toolbox version 3.3

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: Based on the QSAR prediction done using the QSAR Toolbox version 3.3 (2016), acute oral toxicity was estimated in rats by using 4-aminoazobenzene-3, 4'-disulphonic acid. 50% mortality was estimated at 5375.854492188 mg/kg bw. Therefore, LD50 was estimated to be 5375.854492188 mg/kg bw when rats were treated with 4-aminoazobenzene-3, 4'-disulphonic acid.

In a Sax's Handbook of Dangerous Industrial Materials and RTECS data (2012), The Acute oral median lethal dose (LD50) value was given as 14,800 mg/kg Bw when rats were treated with 4-aminoazobenzene-3, 4’-disulphonic acid oral.

In a study report conducted by National Institute for Occupational Safety and Health (1981), LD50 value was given as 5000 mg/kg when rats were treated with 4-aminoazobenzene-3, 4’-disulphonic acid oral.

In a study conducted by Lamia A et al. (2016) for reads across tartrazine, acute oral toxicity was evaluated in male Sprague- Dawly white mice by using tartrazine in the concentration of 1250, 2500, 3750, 5000 and 6250 mg/kg bw to 6 animals per dose by oral route and observed for 3 days. No mortality or morbidity and any toxic effects were observed at 6250 mg/Kg BW. Therefore, LD50 value of was considered to be >6250 mg/kg bw when male Sprague- Dawly white mice were treated with tartrazine for 3 days.

In a study conducted by Yu F et al. (2002) for reads across tartrazine, acute oral toxicity was evaluated in male mice by using test chemical tartrazine at limit dose of 2000 mg/kg to 4 animals by oral route. No mortality was observed at dose of 2000 mg/kg .Hence, LD50 value was considered to be >2000 mg/kg bw when male mice were treated with tartrazine orally.

In a study conducted by Susan F et al. (1981) for reads across tartrazine, acute oral toxicity was evaluated male Sprague-Dawley rats by using test chemical tartrazine at doses of 0, 2500, 5000 and 7500 mg/kg bw to 6 or 12 animals by closed-formula cereal diet or a low-fiber semipurified diet for 14 days. Tartrazine at 7500 mg/kg bw in the cereal diet slightly retarded growth. Rats fed the test chemical 2500 mg/kg bw in the semipurified diet also showed fur discoloration; at 7500 mg/kg bw significant retarded growth and fur looked "unthrifty" were observed. At dose of 5000 mg/kg bw four of six rats died before 14 days and at dose 7500 mg/kg bw all rats were died within 7 days. Hence, LD50 value of chemical tartrazine was considered to be 2500 mg/kg when male Sprague-Dawley rats were treated with tartrazine orally for 14 days. 

Thus, based on above available data for target 4-aminoazobenzene-3, 4’-disulphonic acid (CAS no 101-50-8) and its read across tartrazine (CAS no 1934-21-0) can be classified as non hazardous by oral route as per the criteria of CLP regulation.

Justification for selection of acute toxicity – oral endpoint
LD50 was estimated to be 5375.854492188 mg/kg bw when rats were treated with 4-aminoazobenzene-3, 4'-disulphonic acid.

Justification for classification or non-classification

4-aminoazobenzene-3, 4’-disulphonic acid (CAS no 101-50-8) can be classified as non hazardous by oral route as per the criteria of CLP regulation.