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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:
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:
no
Specific details on test material used for the study:
- Name of test material (as cited in study report): Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]
- Molecular formula (if other than submission substance): C20H14N2O7S22/3Al
- Molecular weight (if other than submission substance): 1423.3254 g/mol
- Smiles notation (if other than submission substance): Oc1c2ccccc2c(S(O)(=O)=O)cc1N=Nc1ccc(S(O)(=O)=O)c2ccccc12
- InChl (if other than submission substance): InChI=1S/3C20H14N2O7S2.2Al/c3*23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h3*1-11,23H,(H,24,25,26)(H,27,28,29);;/q;;;2*+3/p-6
- Substance type: Organic
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
162.95 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
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 6 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((((("a" or "b" or "c" or "d" or "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 "r" )  and "s" )  and ("t" and ( not "u") )  )  and ("v" and "w" )  )

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 Aromatic compound OR Azo compound OR Hydroxy compound OR Phenol OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C] OR Azo [-N=N-] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Azo OR Fused carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aryl OR Azo OR Fused carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alkylbenzenes (Genotox) OR alpha,beta-unsaturated carbonyls (Genotox) OR Aromatic mono-and dialkylamine (Genotox) OR Azide and triazene groups (Genotox) OR Metals, oxidative stress (Nongenotox) OR o-phenylphenol (Nongenotox) OR Polycyclic Aromatic Hydrocarbons (Genotox) OR Primary aromatic amine,hydroxyl amine and its derived esters (Genotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as AN2 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 the quinoid type structures OR AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines OR AN2 >> Michael-type addition to quinoid structures OR AN2 >> Michael-type addition to quinoid structures >> Phenols by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Respiratory sensitisation

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Pro-SN2 OR Pro-SN2 >> Pro-ring opening SN2 OR Pro-SN2 >> Pro-ring opening SN2 >> Vinyl benzenes OR SN2 OR SN2 >> SN2 at chlorine OR SN2 >> SN2 at chlorine >> Chloro nitrogen by Respiratory sensitisation

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as No alert found by rtER Expert System ver.1 - USEPA

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alkylphenols OR Multi Cyclic Hydrocarbons by rtER Expert System ver.1 - USEPA

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Arylazo Type Compounds AND Phenol Type Compounds by Oncologic Primary Classification

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Siloxane Type Compounds by Oncologic Primary Classification

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [0,10) by Ionization at pH = 9

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as No pKb value by Ionization at pH = 9

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.476

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.07

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 short term toxicity on aquatic invertebrate predicted for Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041-67-8). Effect concentration i.e EC50 value estimated to be 162.95 mg/l for Daphnia magna for 48 hrs duration.
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 short term toxicity on aquatic invertebrate predicted for Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041 -67-8). Effect concentration i.e EC50 value estimated to be 162.95 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041-67-8 likely to be not toxic to aquatic invertebrates, hence it can be considered to be “not classified” as 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 short term toxicity on aquatic invertebrate predicted for Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041 -67-8). Effect concentration i.e EC50 value estimated to be 162.95 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041-67-8 likely to be not toxic to aquatic invertebrates, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
162.95 mg/L

Additional information

Three studies including predicted data from validated tools and experimental data for toxicity to aquatic invertebrate endpoint of test chemical Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041-67-8) with relevant read across which is close to target using log Kow as primary descriptor were summarised 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 short term toxicity on aquatic invertebrate predicted for Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041 -67-8). Effect concentration i.e EC50 value estimated to be 162.95 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041-67-8 likely to be not toxic to aquatic invertebrates, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

 

The above predicted results for target assisted by experimental data of read across chemical Pyridazine-3,6-diol (CAS: 123-33-1) from U.S. Environmental Protection Agency , 1992. Effective concentration to 50% of Daphnia magna for 48 Hour(s) is 107.500mg/L considering the mobility effect, the concentration is measured. It can be concluded that the Pyridazine-3,6-diol is not toxic to the aquatic environment

 

Another experimental data of read across chemicalTitanium dioxide (CAS: 13463-67-7 ) from peer reviewed journal, Journal of Nanoparticle Research 2009,The Lethal concentration to 50% of Daphnia magna for 48 hr is 143.387 mg/L. It can be concluded that the Titanium dioxide is not toxic to the aquatic environment.

 

Thus based on the effect concentrations which is in the range 107.5 mg/L to162.95 mg/lgive the conclusion that test substanceDialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate] (Cas no. 84041-67-8)was likely to be non-toxic to aquatic inverbrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.