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EC number: 229-291-4 | CAS number: 6470-17-3
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- 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.
Reference
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.
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