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Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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Reference
Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to guideline
Guideline:
other: as mentoned below
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Hardness:
No data available
Test temperature:
22 °C
pH:
8.1-8.3
Dissolved oxygen:
No data available
Salinity:
No data available
Nominal and measured concentrations:
No data available
Reference substance (positive control):
not specified
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
110.385 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
growth rate





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" or "e" )  and ("f" and ( not "g") )  )  and "h" )  and ("i" and "j" )  )

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 No alert found by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "g"

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 >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides OR AN2 OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems >> Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Michael addition to the quinoid type structures OR AN2 >> Michael addition to the quinoid type structures >> Carboxylic Acid Amides OR AN2 >> Michael addition to the quinoid type structures >> Substituted Anilines OR AN2 >> Shiff base formation with carbonyl compounds OR AN2 >> Shiff base formation with carbonyl compounds >> Pyrazolone and Pyrazolidine Derivatives by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "h"

Similarity boundary:Target: Nc1cccc2cc(S(O)(=O)=O)ccc12
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.08

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.593

Validity criteria fulfilled:
not specified
Conclusions:
The median Effective concentration (EC50) value for (5Or8)-aminonaphthalene-2-sulphonic acid on Desmodesmus subspicatus in a 72 hour study was estimated to be 110.384 mg/L on the basis of effects on growth rate.
Executive summary:

72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no. 51548 -48 -2) and the result were predicted. The study was based on the effects of the test compound on Desmodesmus subcapitata in a static fresh water

system. The predicted data suggests the effective concentration (EC50) for the test compound (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no.51548 -48 -2) was estimated to be 110.384 mg/l on the basis of growth rate. Thus, based on this value, it can be concluded that the test chemical can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Description of key information

72 hrs aquatic toxicity study was predicted(SSS QSAR Prediction model, 2016)to assess toxic effects of the test compound (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no. 51548 -48 -2) and the result were predicted. The study was based on the effects of the test compound on Desmodesmus subcapitata in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no.51548 -48 -2) was estimated to be 110.384 mg/l on the basis of growth rate.

Key value for chemical safety assessment

EC50 for freshwater algae:
110.384 mg/L

Additional information

Various predicted data for the test chemical(5Or8)-aminonaphthalene-2-sulphonic acid(CAS No. 51548-48-2)were reviewed to summarize the following information:

72 hrs aquatic toxicity study was predicted(SSS QSAR Prediction model, 2016)to assess toxic effects of the test compound (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no. 51548 -48 -2) and the result were predicted. The study was based on the effects of the test compound on Desmodesmus subcapitata in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound (5Or8)-aminonaphthalene-2-sulphonic acid (CAS no.51548 -48 -2) was estimated to be 110.384 mg/l on the basis of growth rate.

 

Based on the QSAR prediction done using the EPI Suite ECOSAR version 1.10 (EPI Suite, 2016), the 96 hours EC50 was estimated to be 7965.639 mg/l on green algae for substance (5Or8)-aminonaphthalene-2-sulphonic acid with growth inhibition effects.

Estimated 72 hrs EC50 value (Danish QSAR database, 2016) of test substance (5Or8)-aminonaphthalene-2-sulphonic acid on Pseudokirchneriella subcapitatawas determined by three different models i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database. Based on inhibition in growth rate of test organism Pseudokirchneriella subcapitata, the estimated 72 hrs EC50 value was found to be 2728.812 mg/l.

Based on the overall reported results for test substance, it can be concluded that the substance(5Or8)-aminonaphthalene-2-sulphonic acid can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.