5-amino-2-methoxybenzenesulphonic acid

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from Danish (Q)SAR Database.

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Structures and SMILES of chemical were used for QSAR prediction. QSAR identifier Battery model which is an average of leadscope and SciQSAR. Danish QSAR.
Leadscope Enterprise model (Leadscope Enterprise version 3.1.1-10. ) and SciMatics SciQSAR model (SciMatics SciQSAR version 2.3.0.0.12.) were used for acute toxicity . Leadscope model is a continuous (Q) SAR model based on structural features and numeric molecular descriptors having 146 descriptors and SciMatics SciQSAR model is a continuous (Q) SAR model based on calculated 17 molecular descriptors.

The applicability domain of the both models depends on First, the logP value of the query compound should fall within the logP interval of the model’s training set [-4.47;7]. Secondly, only predictions that fall within the response variable EC50 interval (μM) [0.00006; 810936.20] of the model’s training set are considered reliable and therefore accepted.

Limit of applicability of structures are applied to the organic substances with an unambiguous structure, i.e. so called discrete organics defined as: organic compounds with a defined two dimensional (2D) structure containing at least two carbon atoms, only certain atoms (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, and I), and not mixtures with two or more ‘big components’ when analyzed for ionic bonds. Structures with less than two carbon atoms or containing atoms not in the list above (e.g. heavy metals) are rendered out as not acceptable for further QSAR processing.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : 5-amino-2-methoxybenzene-1-sulfonic acid
- Common name : 5-Amino-2-methoxybenzenesulphonic acid
- Molecular formula : C7H9NO4S
- Molecular weight : 203.217 g/mol
- Smiles notation : O=S(=O)(O)c1c(OC)ccc(N)c1
- InChl : 1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
- Substance type : Organic
- Physical state : Solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Details on test organisms:

- Common name: Water flea

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

No data available

Test temperature:

No data available

pH:

No data available

Dissolved oxygen:

No data available

Salinity:

No data available

Conductivity:

No data available

Nominal and measured concentrations:

Estimated data

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

340.764 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: Nontoxic

Details on results:

The EC50 was 340.764 mg/l for 48 hrs.

Results with reference substance (positive control):

No data available

Reported statistics and error estimates:

No data available

Validity criteria fulfilled:

not specified

Conclusions:

Based on the QSAR prediction done using the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 340.764 mg/l on Daphnia Magna for substance 5-amino-2-methoxybenzene-1-sulfonic acid with immobilization effects. Thus based on this value it can be concluded that the substance cannot be classified as toxic as per the criteria of CLP regulation.

Executive summary:

Based on the average value of both models ( Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 340.764 mg/l on Daphnia Magna for substance 5-amino-2-methoxybenzene-1-sulfonic acid with immobilization effects. Thus based on this value it can be concluded that the substance 5-amino-2-methoxybenzene-1-sulfonic acid cannot be classified as toxic as per the criteria of CLP regulation.

Description of key information

Based on the average value of both models (Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 340.764 mg/l on Daphnia Magna for substance 5-amino-2-methoxybenzene-1-sulfonic acid with immobilization effects. Thus based on this value it can be concluded that the substance 5-amino-2-methoxybenzene-1-sulfonic acid cannot be classified as toxic as per the criteria of CLP regulation.

 

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

340.764 mg/L

Additional information

Based on the various prediction data for the target chemical and experimental data for the read across chemical study have been reviewed to determine the toxic nature of 5-amino-2-methoxybenzene-1-sulfonic acid (CAS: 6470 -17 -3) on the growth and mobility of aquatic invertebrates. The studies are as mentioned below:

 

First predicted study used based on the average value of both models (Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 340.764 mg/l on Daphnia Magna for substance 5-amino-2-methoxybenzene-1-sulfonic acid with immobilization effects. Thus based on this value it can be concluded that the substance 5-amino-2-methoxybenzene-1-sulfonic acid cannot be classified as toxic as per the criteria of CLP regulation.

 

Similarly the first study was supported by the second predicted study for the target chemical used from the OECD QSAR toolbox version 3.3, 2017. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was predicted for 5-amino-2-methoxybenzene -1-sulfonic acid (6470-17-3). Based on the intoxication of test organism the EC50 value was estimated to be 188.6853 mg/l when 5-amino-2-methoxybenzene-1-sulfonic acid exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 5-amino-2-methoxybenzene-1-sulfonic acid is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.   

 

Further study conducted on the read across (121-57-3) from Chemosphere, 1994 on the basis of structural similarity and read across chemical supports the classifications of target chemical. Toxicological profile for the sulfonic acids were study. Total 24hrs of exposure was provided to the daphnia magna. From the study the EC50 value for short term toxicity to aquatic invertebrates for Sulfanilic acid (121-57-3) in 24 hrs was determined to be 109.13 mg/l. Based on the result, Sulfanilic acid (121-57-3) was considered as not classified as per the CLP regulations.

 

Similarly fourth study increase the weight of evidence of study conducted for the read across chemical (98-40-8) from Chemosphere, 1994. Study was conducted to determine the toxic nature of chemical 2-(Ethylamino) toluene-4-sulphonic acid on the mobility of daphnia magna. The EC50 value for short term toxicity to aquatic invertebrates daphnia magna for 2-(Ethylamino)toluene- 4-sulphonic acid in 24 hrs and 48hrs was determined to be 170 mg/l and 154 mg/l. Based on the EC50 value, it can be concluded that the chemical 2-(Ethylamino) toluene-4-sulphonic acid was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

Based on the predicted data for the target chemical (OECD QSAR, Danish QSAR, 2017) and experimental studies for the read across chemical obtain from various sources (Chemosphere, 1994) toxicity on aquatic invertebrates was studied due to the exposure of 5-amino-2-methoxybenzene-1-sulfonic acid (CAS: 6470 -17 -3), and it was concluded that the substance 5-amino-2- methoxybenzene-1-sulfonic acid was consider as nontoxic and can be consider to be not classified as toxic to aquatic invertebrates as per CLP classification criteria.