Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 201-811-4 | CAS number: 88-22-2
- 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:
- (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 3.4 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 the OECD QSAR toolbox version 3.4.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 2-amino-3,5-dimethylbenzene-1-sulfonic acid
- Molecular formula: C8H11NO3S
- Molecular weight: 201.245 g/mol
- Smiles notation: O=S(=O)(O)c1c(N)c(cc(C)c1)C
- InChl: 1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
- Substance type: Organic
- Physical state: Solid - Analytical monitoring:
- not specified
- Details on sampling:
- No data available
- Vehicle:
- not specified
- Details on test solutions:
- No data available
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- No data available
- Post exposure observation period:
- No data available
- Hardness:
- 250 +/- 25 mg/l expressed as CaCO3 (calcium carbonate)
- Test temperature:
- 20 +/- 1°C
- pH:
- 7.8 +/- 0.1
- Dissolved oxygen:
- 95.5% saturation
- Salinity:
- No data available
- Conductivity:
- No data available
- Nominal and measured concentrations:
- No data available
- Details on test conditions:
- No data available
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 30.906 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Toxic to daphnia
- Details on results:
- No data available
- 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 intoxication of daphnia magna due to the exposure of chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid EC50 value was estimated to be 30.906mg/l for daphnia magna for 48hrs duration.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on daphnia magna was predicted for 2-amino-3,5-dimethylbenzene-1-sulfonic acid (88-22-2). EC50 value was estimated to be 30.906mg/l for daphnia magna for 48hrs duration.
Based on this value it can be concluded that the 2-amino-3,5-dimethylbenzene-1-sulfonic acid is considered to toxic to aquatic environment and classified as aquatic chronic 3 as per the criteria mentioned in CLP regulation.
Reference
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" )
and "k" )
and ("l"
and "m" )
)
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 Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion
formation AND SN1 >> Nucleophilic attack after nitrenium ion formation
>> Single-Ring Substituted Primary Aromatic Amines by DNA binding by
OASIS v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Anilines by Protein binding by OASIS
v1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aromatic amines OR Sulfonic
acids or their salts by Skin irritation/corrosion Inclusion rules by BfR
ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Anilines
(Hindered) by Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion
formation AND SN1 >> Nucleophilic attack after nitrenium ion formation
>> Single-Ring Substituted Primary Aromatic Amines by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Nucleophilic
addition reaction with cycloisomerization OR AN2 >> Nucleophilic
addition reaction with cycloisomerization >> Hydrazine Derivatives OR
AN2 >> Schiff base formation by aldehyde formed after metabolic
activation OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation >> Geminal Polyhaloalkane Derivatives OR No alert
found OR Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Quinones and
Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via
ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Hydrazine
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups OR Radical
>> Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl
Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >>
Polynitroarenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Quinones and Trihydroxybenzenes OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation >> Nitroarenes with
Other Active Groups OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic
attack after nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitroarenes with Other Active
Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation >> Polynitroarenes OR SN2 OR SN2 >> Acylation involving a
leaving group after metabolic activation OR SN2 >> Acylation involving a
leaving group after metabolic activation >> Geminal Polyhaloalkane
Derivatives OR SN2 >> Direct nucleophilic attack on diazonium cation OR
SN2 >> Direct nucleophilic attack on diazonium cation >> Hydrazine
Derivatives OR SN2 >> Nucleophilic substitution at sp3 carbon atom after
thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 attack on activated carbon Csp3
or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >>
Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4
Domain
logical expression index: "h"
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: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Similarity
boundary:Target:
Cc1cc(C)cc(S(O)(=O)=O)c1N
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aromatic amines AND Sulfonic
acids or their salts by Skin irritation/corrosion Inclusion rules by BfR
ONLY
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.07
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.161
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on daphnia magna was predicted for 2-amino-3,5-dimethylbenzene-1-sulfonic acid (88-22-2). EC50 value was estimated to be 30.906mg/l for daphnia magna for 48hrs duration.
Based on this value it can be concluded that the 2-amino-3,5-dimethylbenzene-1-sulfonic acid is considered to toxic to aquatic environment and classified as aquatic chronic 3 as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 30.906 mg/L
Additional information
Based on the various experimental data and predicted data for the target chemical2-amino-3,5-dimethylbenzene-1-sulfonic acid, studyhave been reviewed to determine the toxic nature of 2-amino-3,5-dimethylbenzene-1-sulfonic acid on the growth of aquatic invertebrates. The studies are as mentioned below:
In the first weight of evidence study for the target chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid (88 -22 -2) from QSAR,
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on daphnia magna was predicted for 2-amino-3,5-dimethylbenzene-1-sulfonic acid (88-22-2). EC50 value was estimated to be 30.906mg/l for daphnia magna for 48hrs duration. Based on this value it can be concluded that the 2-amino-3,5-dimethylbenzene-1-sulfonic acid is considered to toxic to aquatic environment and classified as aquatic chronic 3 as per the criteria mentioned in CLP regulation.
Similarly in the second weight of evidence study for the RA chemical 6-Aminotoluene-3-sulfonic acid (98-33-9), from the ABITEC lab report study was carried out. Determination of the inhibition of the mobility of daphnids was carried out with the substance 6-Aminotoluene-3-sulfonic acid according to OECD Guideline 202. The test substance was tested at the concentrations 0, 30, 45, 67, 100, 150 mg/L. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, 6-Aminotoluene-3-sulfonic acid, in Daphnia magna was determined to be 74.9 mg/L for immobilisation effects. This value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as chronic category 3 as per the CLP criteria.
Similarly in the third weight of evidence study for the RA chemical 6-Amino-m-toluenesulfonic acid (88-44-8), j-check 2016, Short term toxicity study of 6-Amino-m-toluenesulfonic acid (2-Amino-5-methyl -benzenesulfonic acid) on the growth of daphnia magna. Static method was used which was performed by using the standard OECD guideline. Control, vehicle control was also used having the 10 mg/l concentration. After the 48hrs of exposure the EC50 was >10 mg/l, but after 48hrs NOEC was 10 mg/l. Thus based on the EC50 value, 6-Amino-m-toluenesulfonic acid (2-Amino-5-methylbenzenesulfonic acid) was consider as toxic and can be consider to be classified in aquatic chronic 3 category as per the CLP classification criteria.
Thus based on the data for target chemical2-amino-3,5-dimethylbenzene-1-sulfonic acid (88-22-2) from various data bases, 2-amino-3,5-dimethylbenzene-1-sulfonic acid was consider as toxic and can be classified in aquatic chronic 3 category as per the CLP classification criteria.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.