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

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.3.

GLP compliance:

not specified

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Hardness:

24 mg/L as CaCO3

Test temperature:

24-24.1 °C

pH:

7.9-10.4

Dissolved oxygen:

No data available

Salinity:

No data available

Nominal and measured concentrations:

No data available

Reference substance (positive control):

not specified

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

102.528 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

growth rate

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" or "d" or "e" or "f" or "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 Moderate reactive AND Moderate reactive >> Activated 1,3,5-triazine derivatives AND Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic phenylureas by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Moderate reactive AND Moderate reactive >> Activated 1,3,5-triazine derivatives by DPRA Cysteine peptide depletion

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High reactive AND High reactive >> Activated 1,3,5-triazine derivatives by DPRA Lysine peptide depletion

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> Michael addition on polarised Alkenes AND Michael addition >> Michael addition on polarised Alkenes >> Polarised Alkenes - sulfones  AND SNAr AND SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds AND 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: "f"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes >> Polarised alkene - sulfinyl AND Michael addition >> Polarised Alkenes >> Polarised alkene - sulfone AND SNAr AND SNAr >> Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) AND Highly reactive (GSH) >> Phenyl vinyl sulfone (MA) by Protein binding potency

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines by DNA binding by OASIS v.1.4

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.73

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 6.85

Validity criteria fulfilled:

not specified

Conclusions:

The effective concentration (EC50) for the test compound 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt was estimated to be 102.527 mg/L on the basis of growth rate.

Executive summary:

72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt (CAS No. 94158 -80 -2) and the results were predicted. The study was based on the effects of the test compound on Scenedesmus subspicatus (new name: Desmodesmus subspicatus) in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound

7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt (CAS No. 94158 -80 -2) was estimated to be 102.527 mg/l on the basis of growth rate. Thus, based on this value, it can b

concluded that the substance can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Description of key information

72 hrs aquatic toxicity study was predicted (SSS QSAR prediction model, 2016) to assess toxic effects of the test compound 7-[[2-[(aminocarbonyl)

amino] -4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt (CAS No. 94158 -80 -2) and the results were predicted. The study was based on the effects of the test compound on Scenedesmus subspicatus (new name: Desmodesmus subspicatus) in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound  7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt (CAS No. 94158 -80 -2) was estimated to be 102.527 mg/l on the basis of growth rate. Thus, based on this value, it can beconcluded that the substance can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Key value for chemical safety assessment

EC50 for freshwater algae:

102.527 mg/L

Additional information

Various predicted data for the target chemical substance 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-

triazin-2-yl] amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt (CAS No. 94158 -80 -2) were reviewed to summarize the following information:

72 hrs aquatic toxicity study was predicted (SSS QSAR prediction model, 2016) to assess toxic effects of the test compound 7-[[2-[(aminocarbonyl)

amino] -4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt (CAS No. 94158 -80 -2) and the results were predicted. The study was based on the effects of the test compound on Scenedesmus subspicatus (new name: Desmodesmus subspicatus) in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound  7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt (CAS No. 94158 -80 -2) was estimated to be 102.527 mg/l on the basis of growth rate. Thus, based on this value, it can beconcluded that the substance can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Based on the QSAR prediction done using the EPI Suite ECOSAR version 1.10 (EPI suite, 2016), the 96 hours EC50 was estimated to be 3276.175 mg/l on green algae for substance7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]- 1,3,5-triazin-2-yl]amino]phenyl]azo]

naphthalene-1,3,6-trisulphonic acid, sodium salt(CAS No. 94158 -80 -2) with growth inhibition effects. Thus, based on this value,it can be concluded that the substance can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Based on the overall reported results for target substance, it can be concluded that the substance 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-

[[4-[vinylsulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.