Sodium hydrogen 8-aminonaphthalene-1,6-disulphonate

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)

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 3.4 and the QMRAF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Version / remarks:

No data available

Deviations:

not specified

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: sodium hydrogen 8-aminonaphthalene-1,6-disulfonate
- Molecular formula: C10H8NNaO6S2
- Molecular weight: 325.2962 g/mol
- Smiles notation: c1cc2cc(cc(c2c(c1)S(=O)(=O)O)N)S(=O)(=O)[O-].[Na+]
- InChl: 1S/C10H9NO6S2.Na/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Details on sampling:

No data available

Vehicle:

not specified

Details on test solutions:

No data available

Test organisms (species):

Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)

Details on test organisms:

No data available

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Remarks on exposure duration:

No data available

Post exposure observation period:

No data available

Hardness:

24 mg/L as CaCO3).

Test temperature:

22 °C.

pH:

8.0 and 8.1. At the end of the test, pH values of 7.9 to 8.1

Dissolved oxygen:

No data available

Salinity:

No data available

Conductivity:

No data available

Nominal and measured concentrations:

No data available

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

199.67 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: Nontoxic

Details on results:

No data available

Results with reference substance (positive control):

No data available

Reported statistics and error estimates:

No data available

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

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 Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND 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: "d"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acid moiety AND Anilines (Unhindered) AND Salt by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - sulfinyl OR Michael addition >> Polarised Alkenes >> Polarised alkene - sulfone OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (extension) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [-CH3] OR Aliphatic Carbon, two phenyl attach [-C-]  OR Aliphatic Carbon, two phenyl attach [-CH2-]  by Organic functional groups (US EPA)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Sulfone, aromatic attach [-SO2] OR Sulfone, two aromatic attach [-SO2-] OR Sulfoxide, aromatic attach [-S(=O)-] OR Sulfoxide, two aromatic attach [-S(=O)-] OR Sulphonate, aliphatic attach [-SO2-O] OR Sym-Triazine ring  OR Tertiary Carbon OR Urea [-OC(=O)N-] by Organic functional groups (US EPA)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Sulfate, linear [-O-SO2-O-] by Organic functional groups (US EPA)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Oxygen, two olefinic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Polyfluoroalkyl thio or alcohol/ether by Organic functional groups (US EPA)

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [C] by Organic functional groups (US EPA)

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Azo [-N=N-] OR Benzene to CCN  by Organic functional groups (US EPA)

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Chlorine, aromatic attach [-Cl] by Organic functional groups (US EPA)

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as Fluorine, aromatic attach [-F] OR Fluorine, olefinic attach [-F] by Organic functional groups (US EPA)

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "ac"

Referential boundary: The target chemical should be classified as Hydroxy, aromatic attach [-OH] by Organic functional groups (US EPA)

Domain logical expression index: "ad"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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)

Domain logical expression index: "ae"

Referential boundary: The target chemical should be classified as Iodide, aromatic attach [-I] by Organic functional groups (US EPA)

Domain logical expression index: "af"

Referential boundary: The target chemical should be classified as Benzene/ Naphthalene sulfonic acids (Less susceptible) Rank C by Repeated dose (HESS)

Domain logical expression index: "ag"

Referential boundary: The target chemical should be classified as 3-Methylcholantrene (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "ah"

Parametric boundary:The target chemical should have a value of log Kow which is >= -15.8

Domain logical expression index: "ai"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.1

Validity criteria fulfilled:

not specified

Conclusions:

Based on the growth inhibition of Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) due to the exposure of sodium hydrogen 8-aminonaphthalene-1,6-disulfonate, the EC50 was 199.6697 mg/l.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for sodium hydrogen 8-aminonaphthalene-1,6-disulfonate (74543-22-9). The EC50 value was estimated to be 199.6697 mg/l when sodium hydrogen 8-aminonaphthalene- 1,6-disulfonate exposed to Pseudokirchneriella subcapitata for 72hrs. Thus the chemical was consider as non toxic to aquatic algae.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for sodium hydrogen 8-aminonaphthalene-1,6-disulfonate (74543-22-9). The EC50 value was estimated to be 199.6697 mg/l when sodium hydrogen 8-aminonaphthalene-1,6-disulfonate exposed to Pseudokirchneriella subcapitata for 72hrs. Thus the chemical was consider as non toxic to aquatic algae.

Key value for chemical safety assessment

EC50 for freshwater algae:

199.67 mg/L

Additional information

Based on the various experimental data and prediction data for the target chemical, study have been reviewed to determine the toxic nature of sodium hydrogen 8-aminonaphthalene-1,6-disulfonate (74543-22-9) on the growth of aquatic algae and cyanobacteria. The studies are as mentioned below

 

In the first predicted weight of evidence study for sodium hydrogen 8-aminonaphthalene-1,6-disulfonate (74543-22-9) from QSAR toolbox, 2017. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for sodium hydrogen 8-aminonaphthalene-1,6-disulfonate (74543-22-9). The EC50 value was estimated to be 199.6697 mg/l when sodium hydrogen 8-aminonaphthalene-1,6-disulfonate exposed to Pseudokirchneriella subcapitata for 72hrs. Thus the chemical was consider as nontoxic to aquatic algae.

 

Similarly in another weight of evidence study report for RA chemical 4-amino-5- hydroxy naphtha- lene-1,7-disulphonic acid (130-23-4) from ABITEC report, 2017. Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 4-amino-5- hydroxy naphtha- lene-1,7-disulphonic acid according to OECD Guideline 201. The test substance was dissolved in OECD growth medium and tested at the concentrations 0, 2.2, 11, 25, 55 and 120 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (ErC50) for the test substance, 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid, in Desmodesmus subspicatus was determined to be 129.4 mg/L. Based on this ErC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid does not exhibit toxicity to aquatic algae (Desmodesmus subspicatus) and cannot be classified as toxic as per the CLP classification criteria.

 

Similarly in another weight of evidence study report for RA chemical 4-amino-5- hydroxy naphtha- lene-1,7-disulphonic acid (130-23-4) from UERL report, 2017. The effect of test item disodium 4-amino-5-hydroxy naphtha -lene-1,7-disulphonic acid, was studied on the growth of fresh water green alga Chlorella vulgaris. The study was conducted following OECD guideline 201- Alga, growth inhibition test. The test concentration chosen for the study were 6.25mg/l, 12.5mg/l, 25mg/l, 50mg/l, 100mg/l and 200mg/l. The test concentrations were prepared using stock solution of the test item using mineral media. The green alga was exposed to the test concentration for a period of 72 hours to observe average specific growth rate and % growth inhibition under the effect of the test item. EC50 calculated graphically through probit analysis was observed to be >200mg/l. Thus, based on the EC50 value, test substance can be classified as not hazardous as per the criteria of CLP regulation.

 

In the fourth weight of evidence study for the RA chemical 4-amino-3- methylbenzene sulfonic acid (98-33-9) from ABITEC report, 2017.Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 4-amino-3- methylbenzene sulfonic acid according to OECD Guideline 201. The test substance was dissolved in OECD growth medium and tested at the concentrations 0, 0, 30, 45, 67, 100, 150 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (EC50) for the test substance 4-amino-3-methylbenzene- sulfonic acid, in Desmodesmus subspicatus was determined to be 110.6 mg/L. This value indicates that the substance is likely to be non-hazardous to aquatic algae and cannot be classified as per the CLP criteria.

 

Based on the data obtain from various sources for target and RA chemicals, it can be concluded that the substance sodium hydrogen 8-aminonaphthalene-1,6- disulfonate (74543-22-9) is considered to be not toxic to aquatic environment and cannot be classified as toxic as per the criteria mentioned in CLP regulation.