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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:
QMRF report has been attached
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
Prediction was done using OECD QSAR toolbox version 3.3.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name: 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt
- Molecular Formula: C42H29N7O13S4.xMg.xNa
- Molecular Weight: 1012.2624 g/mole
- SMILES:[Mg]_[Na]_Oc1c2ccc(Nc3ccccc3)cc2cc(S(O)(=O)=O)c1N=Nc1ccc(N=Nc2ccc(N=Nc3cc(S(O)(=O)=O)ccc3S(O)(=O)=O)c3ccc(S(O)(=O)=O)cc23)c2ccccc12
- InChI: 1S/C42H29N7O13S4.Mg.Na/c50-42-29-13-10-26(43-25-6-2-1-3-7-25)20-24(29)21-40(66(60,61)62)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52) 53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;/q;+2;+1/p-3/b46-44+,48-45+,49-47+;;
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Details on test organisms:
- Common name: Water flea
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Test temperature:
20 °C
pH:
7.5 - 9.0
Dissolved oxygen:
> 40% saturation
Nominal and measured concentrations:
Estimated data
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
686.092 mg/L
Nominal / measured:
estimated
Conc. based on:
not specified
Basis for effect:
other: Intoxication
Remarks on result:
other: Other details not known

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Amine OR Aromatic compound OR Azo compound OR Hydroxy compound OR Phenol OR Secondary amine OR Secondary aromatic amine OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C] OR Azo [-N=N-] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Magnesium [Mg] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR No functional group found 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: "c"

Referential boundary: The target chemical should be classified as Aromatic amine OR Aryl OR Azo OR Fused carbocyclic aromatic OR No functional group found OR Overlapping groups OR Phenol OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl Analogs OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, without OH or NH2 group OR Strong binder, OH group OR Very strong binder, OH group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "i"

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: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acid moiety AND Inorganic Compound AND Phenols AND Salt AND SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Moderate AND Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aliphatic nitriles (Hepatotoxicity) Rank B by Repeated dose (HESS)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aliphatic Nitrogen, two aromatic attach [-N-] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Hydroxy, aromatic attach [-OH] AND Hydroxy, sulfur attach [-OH] AND Magnesium [Mg] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND No functional group found AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as days - weeks AND longer than months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [20,30) AND No pKa value AND No pKb value by Ionization at pH = 1

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Acidic [0,10) by Ionization at pH = 1

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as High (Class III) AND Low (Class I) by Toxic hazard classification by Cramer (with extensions) ONLY

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aromatic alcohol  [-OH] AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic-H AND Azo group   [-N=N-] AND Benzene AND Naphthalene AND No alert found AND Number of fused 6-carbon aromatic rings AND Sulfonic acid / salt -> aromatic attach AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Quaternary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "w"

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 AND Group 2 - Alkaline Earth Be,Mg,Ca,Sr,Ba,Ra by Chemical elements

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Group 17 - Halogens Br by Chemical elements

Domain logical expression index: "y"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.773

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.23

Validity criteria fulfilled:
not specified
Conclusions:
Based on the immobility of test organism the EC50 value was estimated to be 686.0 mg/l when 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl] azo]-6-sulpho-1-naphthyl]azo]benzene- 1,4-disulphonic acid, magnesium sodium salt exposed to daphnia magna for 48 hrs.   
    
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 five closest read across substances, toxicity on daphnia magna was predicted for 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt. Based on the immobility of test organism the EC50 value was estimated to be 686.0 mg/l when 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl] azo]-6-sulpho- 1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt exposed to daphnia magna for 48 hrs.   

    

Based on this value it can be concluded that the substance 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt is considered to be nontoxic to aquatic environment and cannot classified as per the criteria mentioned in CLP regulation. 

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 five closest read across substances, toxicity on daphnia magna was predicted for 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo] benzene- 1,4-disulphonic acid, magnesium sodium salt. Based on the immobility of test organism the EC50 value was estimated to be 686.0 mg/l when 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2- naphthyl]azo]-1-naphthyl] azo]-6-sulpho- 1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt is considered to be nontoxic to aquatic environment and cannot classified as per the criteria mentioned in CLP regulation.  

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
686 mg/L

Additional information

Based on the various prediction data for the target chemical and experimental data for the read across chemical study have been reviewed to determine the toxic nature of 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt (93941-74-3) on the mobility of aquatic invertebrates. The studies are as mentioned below:  

In the first predicted study for the target chemical 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt (93941-74-3) from QSAR toolbox 2017, study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on daphnia magna was predicted for 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo] benzene- 1,4-disulphonic acid, magnesium sodium salt. Based on the immobility of test organism the EC50 value was estimated to be 686.0 mg/l when 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2- naphthyl]azo]-1-naphthyl] azo]-6-sulpho- 1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt is considered to be nontoxic to aquatic environment and cannot classified as per the criteria mentioned in CLP regulation.  

 

First predicted study was supported by the other experimental study for the read across chemical Brilliant black 1 (2519-30-4) from ABITEC lab report 2016. Aim of the study was to assess the effect of chemical tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate (Brilliant black 1) on the mobility of daphnia magna. Test was conducted according to OECD Guideline 202. The stock solution 100 mg/l was prepared by dissolving red powder in reconstituted water. Test solutions of required concentration as were prepared by mixing the stock solution of the test sample with reconstituted test water. The test substance was tested at the 0, 5, 10, 20, 40, 80, 160 mg/l nominal concentration. Potassium dichromate (K2Cr2O7) were used as a reference positive control. Effects on immobilisation were observed for 48 hours by using nonlinear regression by the software Prism 4.0. After the exposure of chemical for 48 hrs, 50 % immobility was observed. Based on the immobility of daphnia magna, the median effective concentration (EC50) for the test substance, tetrasodium 1-acetamido-2-hydroxy-3-(4- ((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo)) naphthalene-4,6-disulphonate (Brilliant black 1), in Daphnia magna was determined to be > 900 mg/L for immobilisation effects. This value indicates that  the substance is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP classification criteria.

 

Similarly in the third weight of evidence study for the read across chemical disodium 4-hydroxy-3-[(4-sulphonatonaphthyl)azo]naphthalenesulphonate (3567-69-9) from ABITEC report 2016, toxicity study was carried out. Aim of the study was to assess the effect of chemical disodium 4-hydroxy-3-[(4-sulphonatonaphthyl)azo]naphthalenesulphonate on the mobility of daphnia magna. Test was conducted according to OECD Guideline 202. The stock solution 150 mg/l was prepared by dissolving dark red powder in reconstituted water. Test solutions of required concentration as were prepared by mixing the stock solution of the test sample with reconstituted test water. The test substance was tested at the 0, 0, 10, 45, 67.5, 100, 150 mg/l nominal concentration. Potassium dichromate (K2Cr2O7) were used as a reference positive control. Effects on immobilisation were observed for 48 hours by using nonlinear regression by the software Prism 4.0. After the exposure of chemical for 48 hrs 50 % immobility was observed. Based on the immobility of daphnia magna, the median effective concentration (EC50) for the test substance, disodium 4-hydroxy-3- [(4-sulphonatonaphthyl)azo]naphthalenesulphonate, in Daphnia magna was determined to be 203.2 mg/L for immobilisation effects. This value indicates that the substance is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.

 

Thus based on the predicted data for the target chemical and experimental studies for the read across chemical obtain from various ABITEC lab reports 2016, it was concluded that the chemical 2-[[4-[[4-[[6-anilino-1-hydroxy-3-sulpho-2-naphthyl]azo]-1-naphthyl]azo]-6-sulpho-1-naphthyl]azo]benzene-1,4-disulphonic acid, magnesium sodium salt (93941-74-3) was consider as nontoxic and can be consider to be not classified as toxic to aquatic invertebrates as per CLP classification criteria.