7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 from OECD QSAR toolbox version 3.4 and the QMRF report has been attached

Qualifier:

according to guideline

Guideline:

OECD Guideline 203 (Fish, Acute Toxicity Test)

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

Name of the test chemical: 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid
Molecular formula: C20H16ClN9O10S3
Molecular weight: 674.0504 g/mol
Smiles Notation: S(=O)(=O)(c1c(/N=N/c2c(NC(=O)N)cc(Nc3nc(nc(n3)Cl)N)cc2)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)O
InChI: 1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+
Substance Type: Organic
Physical State: solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Danio rerio (previous name: Brachydanio rerio)

Test type:

not specified

Water media type:

freshwater

Total exposure duration:

96 h

Reference substance (positive control):

not specified

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

165.307 mg/L

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

mortality (fish)

Remarks on result:

other: Other details not known

Sublethal observations / clinical signs:

The prediction was based on dataset comprised from the following descriptors: LC50
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" or "f" )  and "g" )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

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 Substituted Triazines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid moiety AND Anilines (Unhindered) AND Substituted Ureas AND Triazines, Aromatic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid moiety OR Anilines (Unhindered) OR Substituted Ureas OR Triazines, Aromatic by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as 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 ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.26

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.37

Validity criteria fulfilled:

not specified

Conclusions:

Based on the mortality of fish Danio rerio (previous name: Brachydanio rerio), due to the exposure of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid, the LC50 was 165.307 mg/l.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on fish was predicted for 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid (CAS:35642-64-9). LC50 value was estimated to be 165.307 mg/l for Danio rerio (previous name: Brachydanio rerio) for 96hrs of duration. 

Based on this value it can be concluded that the substance 7-[[2-[(aminocarbonyl) amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid is considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on fish was predicted for 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid (CAS:35642-64-9). LC50 value was estimated to be 165.307 mg/l for Danio rerio (previous name: Brachydanio rerio) for 96hrs of duration. 

Based on this value it can be concluded that the substance 7-[[2-[(aminocarbonyl) amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid is considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

165.3 mg/L

Additional information

Based on the various predicted data for the target chemical and experimental data for structurally and functionally similar read across chemicals study have been reviewed to determine the toxic nature of target chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid (35642-64-9) on the fishes. The studies are as mentioned below:

In the first study for the target chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid (35642-64-9) from OECD QSAR toolbox 2017, prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on fish was predicted for 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid (CAS:35642-64-9). LC50 value was estimated to be 165.307 mg/l for Danio rerio (previous name: Brachydanio rerio) for 96hrs of duration. Based on this value it can be concluded that the substance 7-[[2-[(aminocarbonyl) amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid is considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

 

First predicted study was supported by the second experimental weight of evidence study for the read across chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex (15790-07-5) from UERL report. Fish Acute Toxicity test according to OECD Guideline 203 was conducted for (test item name) aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex. The test substance was soluble in water. Therefore, the test solution was prepared by dissolving 400 mg of the test substance in 4 liters of potable water (passed through reverse osmosis system) with 2 hrs continuous stirring for achieving test concentrations of 100mg/L, respectively. The test was performed on the limit concentration i.e nominal concentration selected for the experiment were 100 mg/L and test fish were exposed to these concentration for 96 hours. After 96hrs of exposure LC0, LC50 and LC100 was observed. Effect on the symptoms and the normal activity was checked in the interval of 24rs. pH, temperature and dissolved oxygen was also checked. The lethal concentrations LC50 was determine to be >100 mg/L. LC0 (96 hours) (highest loading at which no mortality was observed) = 100 mg/L. LC50 (96 hours) Experimental = >100 mg/L. LC100 (96 hours) (lowest loading at which 100% mortality was observed) =No mortality was observed. Thus based on the LC50 it can be concluded that the chemical aluminium, 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

In the third weight of evidence study for the read across chemical (68583-95-9) from UERL report 2017, study on was conducted. Fish Acute Toxicity test according to OECD Guideline 203 was conducted for (test item name) aluminium 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex. The stock solution prepared as 400mg/4L, with the concentration of 100mg/L, and was kept for 24 hr stirring. After this filter the stock, give it for analytical detection and then stock taken for experiment. The test was performed on the limit concentration i.e nominal concentration selected for the experiment were 100 mg/L and test fish were exposed to these concentration for 96 hours. After 96hrs of exposure LC0, LC50 and LC100 was observed. Effect on the symptoms and the normal activity was checked in the interval of 24rs. pH, temperature and dissolved oxygen was also checked.

The lethal concentrations LC50 was determine to be >100 mg/L

LC0 (96 hours) (highest loading at which no mortality was observed) = 100 mg/L

LC50 (96 hours) Experimental = >100 mg/L

LC100 (96 hours) (lowest loading at which 100% mortality was observed) =No mortality was observed Thus based on the LC50 it can be concluded that the chemical aluminium 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid complex was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

Similarly in the fourth study for another read across chemical (3734-67-6) from UERL lab supports the classification and nontoxic behavior of chemical. Fish Acute Toxicity test was performed to evaluate the toxic nature of Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7- disulphonate (3734 -67 -6). Test was performed according to OECD Guideline 203. The test substance was poorly soluble in water. Therefore, the test solution was prepared by dissolving 400 mg of the test substance in 4 liters of potable water (passed through reverse osmosis system) with 48 hr stirring for achieving test concentrations of 100mg/L , respectively. The test was performed on the limit concentration i.e nominal concentration selected for the experiment were 100 mg/L and test fish were exposed to these concentration for 96 hours. After 96hrs of exposure LC0, LC50 and LC100 was observed. Effect on the symptoms and the normal activity was checked in the interval of 24rs. pH, temperature and dissolved oxygen was also checked. The lethal concentrations LC50 was determine to be >100 mg/L

LC0 (96 hours) (highest loading at which no mortality was observed) = 100 mg/L

LC50 (96 hours) Experimental = >100 mg/L

LC100 (96 hours) (lowest loading at which 100% mortality was observed) =No mortality was observed Thus based on the LC50 it can be concluded that the chemical Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7- disulphonate (3734 -67 -6) was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

The fifth study form peer reviewed journal (The Journal of Toxicological Sciences, 1978) for the read across chemical (915-67-3) study was conducted. Different food dyes were subjected to median tolerance limit (TLm) test by use of Himedaka (Oryzias Latipes) for the comparison of the toxicity. Himedaka (Oryzias Latipes) was used. The same age fish (about 2 cm long, weight ca 0.2 g) were chosen and acclimated for 10 days in the tap water before experiment. One liter of deionized water was placed in a 2 liter tank. The food dyes were obtained from National Institute of Hygienic Sciences, Japan. Survival rate test: In one liter of pH 7.0 containing 3000mg/l of dye solution, 10 fishes were kept in the tank without direct sunlight for 48 hours. Water temperature was 20C. Aeration was performed with bubbler. TLm test: TLm was determined according to the procedure in JIS K0102 (Japanese Industrial Standards Committee, 1971). Amaranth was tested at 4 – 6 steps of concentration utilizing ten fish per one group and the number of survivals were counted after 24 and 48 hours. The values were mean of 3 trials. 100% survival rate was determined after 48 hours exposure of fishes to Amaranth. Based on these observations, the test chemical can be considered non-toxic to fishes.

 

Based on the predicted data for the target chemical (from OECD QSAR 2017) and for the read across chemical from experimental lab reports and peer reviewed journal (The Journal of Toxicological Sciences, 1978 ), it can be concluded that the substance 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl] azo]naphthalene -1,3,6-trisulphonic acid (35642-64-9) is considered to be not toxic to aquatic environment (fishes) and cannot be classified as toxic as per the criteria mentioned in CLP regulation.