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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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.3.3 and QMRF report has been attached.
Qualifier:
according to guideline
Guideline:
other: Predicted data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of the test material: Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra
- IUPAC name: Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra
- Molecular weight: No data
- Molecular formula: C24H11Cl3CuN7O9S2.3Na
-substance type: organic
-physical state: solid
- Smiles:OS(=O)(=O)c1ccc2c(c1)C(=O)O{-}.[Cu]{2+}13N2=NC(c2ccccc2)N=N1c1cc(S(O)(=O)=O)cc(Nc2c(Cl)c(Cl)nc(Cl)n2)c1O{-}.3
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
274.631 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
Remarks on result:
other: not toxic

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((((((((("a" or "b" or "c" )  and "d" )  and "e" )  and "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and ("s" and ( not "t") )  )  and ("u" and ( not "v") )  )  and ("w" and ( not "x") )  )  and ("y" and ( not "z") )  )  and ("aa" and ( not "ab") )  )  and ("ac" and "ad" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as 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: "c"

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

Domain logical expression index: "d"

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: "e"

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

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acid moiety by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aliphatic Amines OR Amides OR Anilines (Unhindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Benzyl Halides OR Benzyl Nitriles by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Epoxides, mono OR Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Haloacetamides OR Halopyrdines OR Hydrazines by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Surfactants-Cationic OR Vinyl/Allyl Nitriles by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Polynitrobenzenes by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Peroxy Acids OR Phenols by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as Acrylates by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "ac"

Parametric boundary:The target chemical should have a value of log Kow which is >= -17.6

Domain logical expression index: "ad"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5). Effect concentration i.e EC50 value estimated to be 274.631 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5). Effect concentration i.e EC50 value estimated to be 274.631 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5) is likely to be not toxic to aquatic invertebrate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5). Effect concentration i.e EC50 value estimated to be 274.631 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5) is likely to be not toxic to aquatic invertebrate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
274.631 mg/L

Additional information

Following three studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5) towards aquatic invertebrate is summarized as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5). Effect concentration i.e EC50 value estimated to be 274.631 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5) is likely to be not toxic to aquatic invertebrate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

The above predicted data of target chemical is supported by the experimental study of structurally similar read across Benzyl alcohol (CAS:100-51-6) from the authoritative database J-Check 2017 suggests that the Short term toxicity to aquatic invertebrate was carried out according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test) for Benzyl alcohol. The effective concentration EC50 to 50% of Daphnia magna when exposed to Benzyl alcohol for 48 hr is 230 mg/L. It can be concluded from the value that the Benzyl alcohol is not toxic to the aquatic invertebrate and can be considered as “not classified” as per the classification criteria for aquatic environment.

Thus based on the effect concentrations which is in the range 230 mg/L mg/l to 274.631mg/l give the conclusion that test substance Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra (CAS: 70161-20-5) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be “not classified”as per the CLP classification criteria.