Disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-)

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

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

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- IUPAC name: disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-)
- Molecular formula: C32H19Cu2N7Na2O14S4
- Molecular weight: 1026.87 g/mole
- Smiles: c1(S(=O)(=O)[O-])c(\N=N\c2cc(ccc2[O-])S(=O)(=O)N)c([O-])c2ccc(Nc3cc4cc(c(\N=N\c5c(ccc(c5)S(=O)(=O)N)[O-])c(c4cc3)[O-])S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Cu+2].[Cu+2]
- Inchl: 1S/C32H25N7O14S4.2Cu.2Na/c33-54(44,45)19-3-7-25(40)23(13-19)36-38-29-27(56(48,49)50)11-15-9-17(1-5-21(15)31(29)42)35-18-2-6-22-16(10-18)12-28(57(51,52)53)30(32(22)43)39-37-24-14-20(55(34,46)47)4-8-26(24)41;;;;/h1-14,35,40-43H,(H2,33,44,45)(H2,34,46,47)(H,48,49,50)(H,51,52,53);;;;/q;2*+2;2*+1/p-6/b38-36+,39-37+;;;;
- Substance type: Organic

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

Hardness:

144 mg/L CaCO3

Test temperature:

19.3-19.5 degrees C

pH:

8.3 - 8.5

Dissolved oxygen:

7.6 - 7.9 mg/L

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

126.598 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 "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and "m" )  and "n" )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and "s" )  and "t" )  and "u" )  and "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 Anion OR Aromatic compound OR Azo compound OR Cation OR Secondary amine OR Secondary aromatic amine OR Sulfonamide 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 Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C] OR Azo [-N=N-] OR Miscellaneous metal [Ni, Cu, Zr, Be] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfamide, aromatic attach [-SO2-N] OR Sulfonate, aromatic attach [-SO2-O] OR Sulfonyl amide, aromatic attach [-S(=O)N-] OR Sulfur, nitrogen attach [-S-] 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 Overlapping groups OR Phenol OR Sulfonamide 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 Sulfonamide 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 ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD ONLY

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Very strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aromatic amine   [-NH2  or  -NH-] AND Aromatic-H AND Azo group   [-N=N-] AND Benzene AND Four or more fused aromatic rings AND Number of fused 6-carbon aromatic rings AND Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] OR Alkyl substituent on aromatic ring by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

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: "n"

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

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Metal atoms were identified by DART scheme v.1.0

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Alkali Earth AND Non-Metals AND Transition Metals by Groups of elements

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aliphatic Nitrogen, two aromatic attach [-N-] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Miscellaneous metal [Ni, Cu, Zr, Be] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfamide, aromatic attach [-SO2-N] AND Sulfonate, aromatic attach [-SO2-O] AND Sulfonyl amide, aromatic attach [-S(=O)N-] AND Sulfur, nitrogen attach [-S-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aliphatic Nitrogen, two aromatic attach [-N-] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Miscellaneous metal [Ni, Cu, Zr, Be] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfamide, aromatic attach [-SO2-N] AND Sulfonate, aromatic attach [-SO2-O] AND Sulfonyl amide, aromatic attach [-S(=O)N-] AND Sulfur, nitrogen attach [-S-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "v"

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

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as (N/A) by Database Affiliation

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Phys-chem EPISUITE by Database Affiliation

Domain logical expression index: "y"

Parametric boundary:The target chemical should have a value of log Kow which is >= -7.34

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.864

Validity criteria fulfilled:

not specified

Conclusions:

Based on the intoxication of test organism the EC50 value was estimated to be 126.59 mg/l when disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) 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 disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (6798-03-4). Based on the intoxication of test organism the EC50 value was estimated to be 126.59 mg/l when disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance disodium [μ-[[7,7'-iminobis [4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate (2-) (6798-03-4) 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 disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (6798-03-4). Based on the intoxication of test organism the EC50 value was estimated to be 126.59 mg/l when disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance disodium [μ-[[7,7'-iminobis [4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate (2-) (6798-03-4) 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

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

126.59 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 disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (6798-03-4) on the mobility of aquatic invertebrates. The studies are as mentioned below:  

 

In the first prediction for the target chemical disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (6798-03-4) 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 disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (6798-03-4). Based on the intoxication of test organism the EC50 value was estimated to be 126.59 mg/l when disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance disodium [μ-[[7,7'-iminobis [4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate (2-) (6798-03-4) 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 second experimental weight of evidence study for the read across chemical Amaranth dye (915-67-3) from ABITEC report 2016. Determination of the inhibition of the mobility of daphnids was carried out with the substance 2,7-Naphthalenedisulfonic acid, 3-hydroxy- 4-[(4-sulfo-1-naphthalenyl), sodium salt; Amaranth dye according to OECD Guideline 202. The limit test was performed at 100 mg/l. Effects on immobilisation were observed for 48 hours. The effective concentration (EC8) for the test substance, 2,7-Naphthalene disulfonic acid, 3-hydroxy-4- [(4-sulfo-1 -naphthalenyl), sodium salt (Amaranth dye), in Daphnia magna was determined to be 100 mg/L on the basis of mobility inhibition effects in a 48 hour study. 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.

 

The third study used for another functionally similar read across chemical from the experimental report (ABITEC report). 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.

 

Similar classification was also observed for the most structurally similar read across chemical (2519-30-4) from the experimental test report 445/16. 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.

 

Based on the predicted data for the target chemical (from OECD QSAR 2018) and for the read across chemical from experimental lab reports (ABITEC reports), it can be concluded that the substance disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo] naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (6798-03-4) is considered to be not toxic to aquatic environment (aquatic invertebrates) and cannot be classified as toxic as per the criteria mentioned in CLP regulation.