6-aminonaphthalene-1,3-disulphonic acid

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

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 the QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Version / remarks:

No data

Deviations:

not specified

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox version 3.3.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material:6 amino-1,3 naphthalene –disulfonic acid
- Molecular formula: C10H9NO6S2
- Molecular weight: 303.314 g/mole
- Smiles notation: c12c(cc(S(O)(=O)=O)cc1S(O)(=O)=O)cc(N)cc2
- InChl: 1S/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Details on sampling:

No data

Vehicle:

not specified

Details on test solutions:

No data

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Details on test organisms:

No data

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Remarks on exposure duration:

No data

Post exposure observation period:

No data

Hardness:

no data

Test temperature:

22.4-23.2

pH:

7.6-7.8

Dissolved oxygen:

no data

Salinity:

no data

Conductivity:

no data

Nominal and measured concentrations:

no data

Details on test conditions:

no data

Reference substance (positive control):

not specified

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

121.061 mg/L

Nominal / measured:

not specified

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: no more data available.

Details on results:

no data

Results with reference substance (positive control):

no data

Reported statistics and error estimates:

no data

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 ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and "n" )  )

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 Anilines (Acute toxicity) AND beta-Naphthylamines, Sulfonated by US-EPA New Chemical Categories

Domain logical expression index: "c"

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.1.3

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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: "g"

Referential boundary: The target chemical should be classified as Acid moiety AND Anilines (Unhindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Phenols, Poly by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acid moiety AND Anilines (Unhindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Anilines (Hindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acid moiety AND Anilines (Unhindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Phenol Amines by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.27

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 121.060 mg/l when 1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72hrs.

Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus was predicted for 118-33-2 (1, 3-Naphthalenedisulfonic acid, 6-amino). The EC50 value was estimated to be 121.060mg/l when1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72hrs.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus was predicted for 118-33-2 (1, 3-Naphthalenedisulfonic acid, 6-amino). The EC50 value was estimated to be 121.060mg/l when1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72hrs.

Key value for chemical safety assessment

EC50 for freshwater algae:

121.06 mg/L

Additional information

Based on the various experimental data for the target chemical 6 amino-1,3 naphthalene –disulfonic acid (118-33-2) have been reviewed to determine the toxic nature of target chemical 6 amino-1,3 naphthalene –disulfonic acid. The studies are as mentioned below:

In the first weight of evidence study using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus was predicted for 118-33-2 (1, 3-Naphthalenedisulfonic acid, 6-amino). The EC50 value was estimated to be 121.060mg/l when1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72hrs.

 

Similarly in the another weight of evidence study for target chemical from Danish QSAR 2017, Based on the prediction done using the three different models i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database, the short term toxicity on green algae was predicted for test substance 1,3-Naphthalenedisulfonic acid, 6-amino (118 -33 -2). The average EC50 value was given by the third model i.e, Battery model. On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance 1,3-Naphthalenedisulfonic acid, 6-amino  is estimated to be 8934.211 mg/l for Pseudokirchneriella subcapitata during 72 hr exposure duration. Thus, on the basis of EC50 value,it can be concluded that the test chemical  1,3-Naphthalenedisulfonic acid, 6-amino can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

Similarly in the another study for read across chemical 1,2-benzisothiazol-3(2H)-one 1,1-dioxide, (81 -07 -2) sustainable support services, Europe. Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 1,2-benzisothiazol-3(2H)-one 1,1-dioxide according to OECD Guideline 2. The test substance was dissolved in DMSO and tested at the concentrations 0, 17, 30, 55, 100 and 185 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (EC50) for the test substance, 1,2-benzisothiazol-3(2H)-one 1,1-dioxide, in Desmodesmus subspicatus was determined to be 113.2 mg/L.This value indicates that the substance is not likely to be hazardous to aquatic algae as per the CLP criteria.

 

In the fourth weight of evidence study for read across chemical 1,2-benzisothiazol-3(2H)-one 1,1-dioxide, (81 -07 -2) environmental journal, In terms of toxicity saccharin showed any statistically significant adverse effects in test concentrations up to 1000 mg L−1 (P > 0.05). Based on the lack of effects on all endpoints evaluated, the No Observed Effect Level Concentration (NOEC) can be given as 1000 mg L−1 and the Lowest Observed Effect Concentration (LOEC) as >1000 mg L−1 for the target compound. Thus based on the NOEC and LOEC 1,2-benzisothiazol-3(2H)-one 1,1-dioxide was nontoxic and can be consider as not classified as per the CLP classification criteria.

Based on the various experimental data for the target chemical 6 amino-1,3 naphthalene –disulfonic acid (118-33-2) from QSAR Danish, ABITEC report and journal, the chemical was not toxic for algae and thus not classified as per the CLP classification criteria.