Disodium 2-amino-5-[(4-sulphonatophenyl)azo]benzenesulphonate

Endpoint summary

Description of key information

acid yellow 9 was non toxic by oral route in rat.

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: Prediction is done using QSAR Toolbox version 3.4

Justification for type of information:

Prediction is done using QSAR Toolbox version 3.4

Qualifier:

according to guideline

Guideline:

other: Prediction is done using QSAR Toolbox version 3.4

GLP compliance:

no

Test type:

other: estimated

Species:

rat

Strain:

Crj: CD(SD)

Sex:

male/female

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:

4813.4 mg/kg bw

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:

male/female

Dose descriptor:

LD50

Effect level:

4 813.4 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50 % mortality observed

Mortality:

50 % mortality was observed in treated rats.

Clinical signs:

other: No data available

Gross pathology:

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

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 Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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 Amine AND Anion AND Aromatic compound AND Azo compound AND Cation AND Primary amine AND Primary aromatic amine 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 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: "g"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation involving an activated (glucuronidated) ester group OR Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group >> Arenesulfonamides OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR 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 addition to activated double bonds in heterocyclic ring systems OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems >> Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Michael-type addition to quinoid structures  >> Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid structures  >> Hydroxylated Phenols OR AN2 >> Michael-type addition to quinoid structures  >> N-Substituted Aromatic Amines OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulfonamides OR AN2 >> Schiff base formation with carbonyl compounds (AN2) OR AN2 >> Schiff base formation with carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives OR Michael addition OR Michael addition >> Michael addition on polarised Alkenes OR Michael addition >> Michael addition on polarised Alkenes >> Polarised Alkenes - sulfones  OR No alert found OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones 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 OR Schiff base formation >> Schiff base on pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated haloalkanes  OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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 OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein binding by OECD

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (extension) ONLY

Domain logical expression index: "k"

Referential boundary:The target chemical should be classified as Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "l"

Referential boundary:The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "m"

Referential boundary:The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr AND 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: "n"

Referential boundary:The target chemical should be classified as Group 15 - Phosphorus P by Chemical elements

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary:The target chemical should be classified as Stable form by Tautomers unstable

Domain logical expression index: "q"

Referential boundary:The target chemical should be classified as Lactim form by Tautomers unstable

Domain logical expression index: "r"

Referential boundary:The target chemical should be classified as No alert found by DNA alerts for AMES by OASIS v.1.4

Domain logical expression index: "s"

Referential boundary:The target chemical should be classified as Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after 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 >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids by DNA alerts for AMES by OASIS v.1.4

Domain logical expression index: "t"

Referential boundary:The target chemical should be classified as No alert found by DNA alerts for CA and MNT by OASIS v.1.1

Domain logical expression index: "u"

Referential boundary:The target chemical should be classified as Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA alerts for CA and MNT by OASIS v.1.1

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.99

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is <= -3

Interpretation of results:

other: not classified

Conclusions:

LD50 was estimated to be 4813.4 mg/kg bw when Crj: CD(SD) male and female rats were acid yellow 9 orally.

Executive summary:

Acute oral toxicity was estimated using QSAR Toolbox 3.4 in Crj: CD(SD) male and female rats treated with acid yellow 9 in the concentration of 4813.4 mg/kg bw orally. 50 % mortality observed in treated rats. Therefore, LD50 was estimated to be 4813.4 mg/kg bw when Crj: CD(SD) male and female rats were acid yellow 9 orally.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

4 813.4 mg/kg bw

Quality of whole database:

Data is Klimisch 2 and from QSAR Toolbox 3.4

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 disodium 2-amino-5-[(4-sulphonatophenyl)azo]benzenesulphonate (CAS no 2706-28-7) and it’s read across 4' -diamino-2,2'stilbenedisulfonic acid (CAS no 7336-20-1) and Metanil yellow (CAS no 587-98-4) for acute oral toxicity are summarized as below 

Based on the prediction done by using QSAR Toolbox 3.4 (2016), acute oral toxicity was estimated in Crj: CD(SD) male and female rats treated with acid yellow 9 in the concentration of 4813.4 mg/kg bw orally. 50 % mortality observed in treated rats. Therefore, LD50 was estimated to be 4813.4 mg/kg bw when Crj: CD(SD) male and female rats were acid yellow 9 orally.

In a ChemIDplus Toxnet Database (2016) for read across, acute oral toxicity was evaluated in rats treated with Metanil yellow in the concentration of 5000 mg/kg bw orally. 50 % mortality observed in treated rats. Therefore, LD50 was considered to be 5000 mg/kg bw when rats were treated with Metanil yellow orally.

In a study given in Chemicals Challenge Program (2005) for read across, acute oral toxicity was evaluated in Wistar male ratsby using ,4' -diamino-2,2'stilbenedisulfonic acid in the concentration of 5000 mg/kg bw orally by gavage and observed for 14 days. No mortality and signs of toxicity observed in treated male rats. Therefore, LD50 was considered to be > 5000 mg/kg bw when Wistar male rats were 4,4' -diamino-2,2'stilbenedisulfonic acid orally by gavage.

Thus, based on weight of evidence for for target disodium 2-amino-5-[(4-sulphonatophenyl)azo]benzenesulphonate (CAS no 2706-28-7) and it’s read across 4' -diamino-2,2'stilbenedisulfonic acid (CAS no 7336-20-1) and Metanil yellow (CAS no 587-98-4) for is likely to be non hazardous by oral route as per criteria of CLP classification

Justification for selection of acute toxicity – oral endpoint

LD50 was estimated to be 4813.4 mg/kg bw when Crj: CD(SD) male and female rats were acid yellow 9 orally.

Justification for classification or non-classification

Based on weight of evidence for for target disodium 2-amino-5-[(4-sulphonatophenyl)azo]benzenesulphonate (CAS no 2706-28-7) and it’s read across 4' -diamino-2,2'stilbenedisulfonic acid (CAS no 7336-20-1) and Metanil yellow (CAS no 587-98-4) for is likely to be non hazardous by oral route as per criteria of CLP classification