Disodium 8-hydroxynaphthalene-1,6-disulphonate

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

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:

- Chemical name: disodium 8-hydroxynaphthalene-1,6-disulfonate
- Molecular formula: C10-H8-O7-S2.2Na
- Molecular weight: 348.2624 g/mole
- Smiles: c1cc2cc(cc(c2c(c1)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]
- Inchl: 1S/C10H8O7S2.2Na/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
- Substance type: Organic
- Physical state:

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:

No data available

Test temperature:

No data available

pH:

No data available

Dissolved oxygen:

No data available

Salinity:

No data available

Conductivity:

No data available

Nominal and measured concentrations:

Estimated data

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

168.644 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

Remarks on result:

other: Other details not known

Details on results:

The EC50 was 168.64 mg/l.

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 ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and "o" )  and "p" )  and ("q" and "r" )  )

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 Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "c"

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 Phenols by Protein binding by OASIS v1.4

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered Lactones OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR SN1 OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Moderate binder, OH grooup by Estrogen Receptor Binding

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as SNAr by Protein binding by OECD

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halocarbonyls by Protein binding by OECD

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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: "q"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 152 Da

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 479 Da

Validity criteria fulfilled:

not specified

Conclusions:

Based on the intoxication of daphnia magna due to the exposure of chemical disodium 8-hydroxynaphthalene-1,6-disulfonate, the EC50 was 168.64 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 five closest read across substances, toxicity on daphnia magna was predicted for disodium 8-hydroxynaphthalene-1,6-disulfonate (83732-80-3). Based on the intoxication of test organism the EC50 value was estimated to be 168.64 mg/l when disodium 8-hydroxy naphthalene-1,6-disulfonate exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance disodium 8-hydroxynaphthalene-1,6-disulfonate is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.     

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on daphnia magna was predicted for disodium 8-hydroxynaphthalene-1,6-disulfonate (83732-80-3). Based on the intoxication of test organism the EC50 value was estimated to be 168.64 mg/l when disodium 8-hydroxy naphthalene-1,6-disulfonate exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance disodium 8-hydroxynaphthalene -1,6-disulfonate is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.     

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

168.64 mg/L

Additional information

Various predicted data for the target compound disodium 8-hydroxynaphthalene-1,6-disulfonate (83732-80-3) and experimental data for supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor and structural, functional similarities were reviewed for the toxicity on the invertebrates end point which are summarized as below:  

 

In a prediction done by SSS (2017), based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on daphnia magna was predicted for disodium 8-hydroxynaphthalene-1,6-disulfonate (83732-80-3). Based on the intoxication of test organism the EC50 value was estimated to be 168.64 mg/l when disodium 8-hydroxy naphthalene-1,6-disulfonate exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance disodium 8-hydroxynaphthalene-1,6-disulfonate is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.    

 

Similarly in a second supporting weight of evidence study from ABITEC report 2016 for read across chemical 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (3567-66-6), Determination of the inhibition of the mobility of daphnids was carried out with the substance 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate according to OECD Guideline 202. The test substance was tested at the limit concentrations of 100 mg/l for test chemical. Effects on immobilisation were observed for 48 hours. The NOEC for the test substance, disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate, 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 5-amino-4-hydroxy-3-(phenylazo) naphthalene-2,7-disulphonate is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.

 

 

Further first predicted study was supported by the another weight of evidence studies for the structurally similar read across chemical Disodium 3-[(2,4-dimethyl- 5-sulpho- natophenyl) azo]-4-hydroxy naphthalene-1-sulphonate (4548-53-2) from ABITEC report. Determination of the inhibition of the mobility of daphnids was carried out with the substance Disodium 3-[(2,4-dimethyl- 5-sulpho- natophenyl) azo]-4-hydroxy naphthalene-1-sulphonate according to OECD Guideline 202. A limit test at sample concentration of 100 mg/L was performed. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene -1-sulphonate, in Daphnia magna was determined to be >100 mg/L for immobilisation effects. Based on this EC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance, Disodium 3-[(2,4-dimethyl -5-sulphonatophenyl)azo]- 4-hydroxynaphthalene-1-sulphonate does not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).

 

Similarly in a fourth supporting weight of evidence study from ABITEC report 2016 for read across chemical 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid (130-23-4) toxicity experiment was conducted for evaluating the effect of read across substance on daphnia magna. Determination of the inhibition of the mobility of daphnids was carried out with the substance 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid according to OECD Guideline 202. The test substance was tested at the concentrations of 0 for 3 controls and 5, 10, 25, 100, 200 mg/L for test chemical. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid, in Daphnia magna was determined to be 500 mg/L for immobilisation effects. This value indicates that the substance 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid 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 from QSAR toolbox version 3.4 for target chemical disodium 8-hydroxynaphthalene-1,6-disulfonate (83732-80-3) and also considering experimental K1 data for structurally similar read across chemical from ABITEC lab and UERL lab, it can be concluded that the chemical disodium 8-hydroxynaphthalene-1,6-disulfonate (83732-80-3) was nontoxic to the aquatic invertebrates and can be consider to be not classified as toxic as per the CLP classification criteria.