3-amino-5-hydroxynaphthalene-2,7-disulphonic acid

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:

Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Predicted data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of the test material: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- IUPAC name: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Substance type: Organic
- Smiles: c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O
- Physical state: Solid (Light grey, to, Off-white) powder

Analytical monitoring:

no

Vehicle:

no

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.:

116.06 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

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 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 "l" )  and "m" )  and ("n" and "o" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

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: "c"

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

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 No alert found by DNA binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl Halide >> Alkyl carbamyl halides OR Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation involving an activated (glucuronidated) ester group OR Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group >> Arenesulfonamides OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides 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 alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alpha,beta-Unsaturated Carboxylic Acids and Esters OR AN2 >> Michael-type addition to quinoid structures  >> Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid structures  >> Substituted Phenols OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulfonamides OR Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> Conjugated systems with electron withdrawing groups  OR No alert found OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aromatic carbonyl compounds OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4

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 Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "l"

Similarity boundary:Target: Nc1cc2c(cc1S(O)(=O)=O)cc(S(O)(=O)=O)cc2O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

Similarity boundary:Target: Nc1cc2c(cc1S(O)(=O)=O)cc(S(O)(=O)=O)cc2O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.788

Conclusions:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic invertebrate predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value estimated to be 116.06 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid(CAS: 90-40-4) is 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.

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 closest read across substances, the short term toxicity on aquatic invertebrate predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value estimated to be 116.06 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid(CAS: 90-40-4) is 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 3.4 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic invertebrate predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value estimated to be 116.06 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid(CAS: 90-40-4) is 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

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

116.06 mg/L

Additional information

Following two studies for the target chemical and read across chemical includes predicted data from the OECD QSAR toolbox and experimental data to conclude the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4 ) toxicity extent towards the aquatic invertebrate are summarized as below:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic invertebrate predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value estimated to be 116.06 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid(CAS: 90-40-4) is 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.

The above predicted study is supported by the experimental data of read across chemical Sulphanilic acid (CAS: 121-57-3) from Chemosphere 1994, indicates that the effective concentration to 50 % of daphnia magna at 24 h for Sulphanilic acid is 109.13 mg/L .It can concluded from the value that the Sulphanilic acid is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range 109.13 mg/L to116.06 mg/lgive the conclusion that test substance3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4)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.