7-anilino-4-hydroxynaphthalene-2-sulphonic 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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Prediction is done using QSAR Toolbox version 3.4.

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4.

Specific details on test material used for the study:

- Name of test material (as cited in study report): 4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid- Molecular formula: C16 H13 N O4 S- Molecular weight : 315.3477 g/mol- Smiles notation: c1ccc(cc1)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O- InChI: 1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)- Substance type: Organic- Physical state: Solid

Analytical monitoring:

not specified

Details on sampling:

not specified

Vehicle:

not specified

Details on test solutions:

not specified

Test organisms (species):

Daphnia magna

Details on test organisms:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

not specified

Post exposure observation period:

not specified

Hardness:

not specified

Test temperature:

not specified

pH:

not specified

Dissolved oxygen:

not specified

Salinity:

not specified

Conductivity:

not specified

Nominal and measured concentrations:

not specified

Details on test conditions:

not specified

Reference substance (positive control):

not specified

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

135.235 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

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") )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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  >> N-Substituted Aromatic Amines AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Phenols by Protein binding by OASIS v1.4

Domain logical expression index: "c"

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

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  >> N-Substituted Aromatic Amines AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Phenols 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 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 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) >> 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 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones 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 No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "h"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> beta-Lactams  OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated haloalkanes  by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.93

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.04

Validity criteria fulfilled:

not specified

Conclusions:

The predicted data suggests the effective concentration (EC50) for the4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid (CAS no 119-40-44)was estimated to be 135.234634399 mg/Lon the basis of intoxication. Based on the result,4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid was considered to be not classified as per CLP regulations

Executive summary:

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid (CAS no119-40-4)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid (CAS no 119-40-44)was estimated to be 135.234634399 mg/Lon the basis of intoxication. Based on the result,4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid was considered to be not classified as per CLP regulations.

Description of key information

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of4-Hydroxy-7-(phenylamino) naphthalene-2-sulfonic acid (CAS no119-40-4)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the4-Hydroxy-7-(phenylamino) naphthalene-2-sulfonic acid (CAS no 119-40-44)was estimated to be 135.234634399 mg/Lon the basis of intoxication. Based on the result the4-Hydroxy-7-(phenylamino) naphthalene-2-sulfonic acid was considered to be not classified as per CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

135.235 mg/L

Additional information

Various predicted studies and read across study for the4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acidwere reviewed to summarize the following information: 

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of4-Hydroxy-7-(phenylamino) naphthalene-2-sulfonic acid (CAS no119-40-4)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the4-Hydroxy-7-(phenylamino) naphthalene-2-sulfonic acid (CAS no 119-40-44)was estimated to be 135.234634399 mg/Lon the basis of intoxication. Based on the result the4-Hydroxy-7-(phenylamino) naphthalene-2-sulfonic acid was considered to be not classified as per CLP regulations.

48 hrs aquatic toxicity studies (EPI suite, ECOSAR version 1.1, 2016) were conducted to assess toxic effects of the 4-Hydroxy-7-(phenylamino) naphthalene-2-sulfonic acid (CAS no 119-40-4) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the lethal concentration (LC50) for 4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid (CAS no119-40-4) was estimated to be 1486.686mg/l .Based on the result 4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid was considered as not classified according to the CLP regulations.

 

The short term toxicity to aquatic invertebrates test (ECOTOX: Aquatic Report, U.S environmental Protection agency, 2016) was performed in 5 daphnia magna with age below 24 h. The temperature and pH of chemical was 20 degree C and 7.4.Freshwater medium was used in static condition for 48 hrs. Intoxication was the basis of effects. After experiment the EC 50 value for short term toxicity to aquatic invertebrates for Chlortetracycline (57-62-5) was determined to be 400 mg/l.

 

Using the same reference database for read across chemical Oxytetracycline hydrochloride, the short term toxicity to aquatic invertebrates test (ECOTOX: Aquatic Report, U.S environmental Protection agency, 2016) was performed in 5 daphnia magna with age below 24 h. The temperature of chemical was 21 degree C. Freshwater medium was used in static condition for 48 hrs. Intoxication was the basis of effects. After experiment the EC50 value for short term toxicity to aquatic invertebrates for Oxytetracycline hydrochloride (2058-46-0) was determined to be 250 mg/l.

 

As based on the above predicted data and read across study, it can be considered that 4-Hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid (CAS no 119-40-4) is not likely to be toxic to aquatic invertebrates and can be considered to be not classified as per CLP regulation.