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Short-term toxicity to aquatic invertebrates

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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:
other: Prediction data from QSAR Toolbox
Justification for type of information:
Prediction data from QSAR Toolbox
Qualifier:
according to
Guideline:
other: Prediction is done using QSAR Toolbox version 3.3
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3
GLP compliance:
no
Specific details on test material used for the study:
- Name of test material (as cited in study report): (5Or8)-aminonaphthalene-2-sulphonic acid
- Molecular formula: C10 H9 N O3 S
- Molecular weight: 223.2511g/mol
- Smiles notation: c1cc2cc(ccc2c(c1)N)S(=O)(=O)O
- InChl : 1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
- 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
Limit test:
no
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
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
111.585 mg/L
Nominal / measured:
nominal
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 7 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" or "d" or "e") and("f" and(not "g")) ) and("h" and(not "i")) ) and "j") and("k" and(not "l")) ) and("m" and(not "n")) ) and("o" and "p") )

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 Aniline AND Aryl AND Fused carbocyclic aromatic AND Naphtalene AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as Aniline AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

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: "e"

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

Domain logical expression index: "f"

Referential boundary:The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "g"

Referential boundary:The target chemical should be classified as High reactive OR High reactive >> Activated haloarenes OR Low reactive OR Low reactive >> N-substituted aromatic amides by DPRA Cysteine peptide depletion

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Moderate binder, NH2 group OR Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

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 No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "l"

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 >> N-Carbonylsulfonamides by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "m"

Referential boundary:The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "n"

Referential boundary:The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.07

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.311

Conclusions:
The predicted data suggests the effective concentration (EC50) for the (5Or8)-aminonaphthalene-2-sulphonic acid was estimated to be 111.585372925 mg/L on the basis of mobility.
Executive summary:

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of the (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) 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 the (5Or8)-aminonaphthalene-2-sulphonic acid was estimated to be 111.585372925 mg/L on the basis of mobility.

Based on the result the(5Or8)-aminonaphthalene-2-sulphonic acid was considered as not classified to aquatic invertebrates.

Description of key information

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of the (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) 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 the (5Or8)-aminonaphthalene-2-sulphonic acid was estimated to be 111.585372925 mg/L on the basis of mobility.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
111.585 mg/L

Additional information

Various predicted studies for the (5Or8)-aminonaphthalene-2-sulphonic acid were reviewed to summarize the following information.

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of the (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) 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 the (5Or8)-aminonaphthalene-2-sulphonic acid was estimated to be 111.585372925 mg/L on the basis of mobility.

48 hrs aquatic toxicity study (Danish QSAR, 2016) was conducted to assess toxic effects of the (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) and the results were predicted. The study was based on the effects of the test compound on Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the (5Or8)-aminonaphthalene-2-sulphonic acid was estimated to be 307.1647 mg/l.

48 hrs aquatic toxicity studies (EPI suite, ECOSAR version 1.1, 2016) were conducted to assess toxic effects of the (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) 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 the (5Or8)-aminonaphthalene-2-sulphonic acid was estimated to be 32429.133 mg/Lon the basis of mobility.

On the basis of results for toxicity to aquatic invertebrates, it can be considered that the substance is not likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and also can be classified as non- hazardous as per the criteria of CLP regulation.