6-aminonaphthalene-1,3-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 the QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: estimated data

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-aminonaphthalene-1, 3-disulfonic acid
- Molecular formula : C10H9NO6S2
- Molecular weight : 303.314 g/mol
- 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):

Daphnia magna

Details on test organisms:

no data

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Remarks on exposure duration:

No data

Post exposure observation period:

No data

Hardness:

No data

Test temperature:

No data

pH:

No data

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:

48 h

Dose descriptor:

EC50

Effect conc.:

137.649 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

Remarks on result:

other: nontoxic

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 6 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 ( not "k") )  )  and "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 Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

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: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Carbamate Esters OR Not Related to an Existing ECOSAR Class OR Salt by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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 ONLY

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -7.08

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.54

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 138 mg/l when1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Daphnia magna for 48hrs.

Executive summary:

Based on the prediction done 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 Daphnia magna was predicted for 118-33-2 (1, 3-Naphthalenedisulfonic acid, 6-amino). The EC50 value was estimated to be 138mg/l when1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Daphnia magna for 48hrs.

Description of key information

Based on the prediction done 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 Daphnia magna was predicted for 118-33-2 (1, 3-Naphthalenedisulfonic acid, 6-amino). The EC50 value was estimated to be 138mg/l when1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Daphnia magna for 48hrs.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

138 mg/L

Additional information

Based on the various experimental data for the target chemical 6 amino-1,3 naphthalene –disulfonic acid (118-33-2) 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 Daphnia magna was predicted for 118-33-2 (1, 3-Naphthalenedisulfonic acid, 6-amino). The EC50 value was estimated to be 138mg/l when1, 3-Naphthalenedisulfonic acid, 6-amino exposed to Daphnia magna for 48hrs.

 

Similarly in the another weight of evidence study for target chemical from EPIsuite 2017, Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 720000mg/l for CAS name 6-aminonaphthalene-1, 3-disulfonic acid in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

Similar study for the RA chemical 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (ABITEC s.r.o, 2016) which support the classification. Determination of the inhibition of the mobility of daphnids was carried out with the substance 1,2-benzisothiazol-3(2H)-one 1,1-dioxide according to OECD Guideline 202.The test substance was tested at the concentration 100 mg/L. 0% Daphnia were immobilized at the end of the test. The median effective concentration (EC50) for the test substance, 1,2-benzisothiazol-3(2H)-one 1,1-dioxide, in Daphnia magna was determined to be > 100 mg/L for immobilization effects. This value indicates that the substance is not likely to be hazardous to aquatic invertebrates as per the CLP criteria.

 

By considering another report for 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (81-07-2), international environment journal. In terms of toxicity saccharin does not 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. And thus the chemical 1,2-benzisothiazol-3(2H)-one 1,1-dioxide was consider as not toxic to aquatic invertebrates.

 

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