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EC number: 247-895-6 | CAS number: 26672-22-0
- 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:
- 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-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate
- Molecular formula : C9H13NO7S2
- Molecular weight : 311.3337 g/mol
- Smiles notation : COC1=C(C=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N
- InChl : 1S/C9H13NO7S2/c1-16-9-6-7(2-3-8(9)10)18(11,12)5-4-17-19(13,14)15/h2-3,6H,4-5,10H2,1H3,(H,13,14,15)
- 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
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 235.313 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Nontoxic
- Details on results:
- The EC50 was 235.312 mg/l.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of daphnia magna due to the exposure of chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate the EC50 was estimated to be 235.312 mg/l.
- 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 six closest read across substances, toxicity on daphnia magna was predicted for2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (26672-22-0). The EC50 value was estimated to be 235.312 mg/l when 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate exposed to daphnia magna for 48hrs. Thus, based on this value, it can be concluded that the test chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate can be considered as nontoxic to aquatic organisms and thus cannot be classified as per the CLP classification criteria.
Reference
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" or "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and "z" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) AND
Vinyl Sulfones 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 SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "h"
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: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct acylation
involving a leaving group OR Acylation >> Direct acylation involving a
leaving group >> Carbamates OR Acylation >> Direct acylation involving
a leaving group >> N-Carbonylsulfonamides OR Acylation >> Ester
aminolysis or thiolysis by Protein binding by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Secondary amines by OECD HPV
Chemical Categories
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aniline AND Aryl AND
Ether AND Sulfate AND Sulfone by Organic Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, secondary by
Organic Functional groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aniline AND Aryl AND
Ether AND Sulfate AND Sulfone by Organic Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Fused heterocyclic aromatic OR
Guanidine by Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aniline AND Aryl AND
Ether AND Sulfate AND Sulfone by Organic Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Fused carbocyclic aromatic by
Organic Functional groups
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aniline AND Aryl AND
Ether AND Sulfate AND Sulfone by Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Oxazole/ Izoxazole OR Precursors
quinoid compounds OR Pyridazine by Organic Functional groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aniline AND Aryl AND
Ether AND Sulfate AND Sulfone by Organic Functional groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Thiazole/ Isothiazole by Organic
Functional groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aniline AND Ether AND
Overlapping groups AND Sulfate AND Sulfone by Organic Functional groups
(nested)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Arsonic acid by Organic
Functional groups (nested)
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -7.08
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.18
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 six closest read across substances, toxicity on daphnia magna was predicted for2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (26672-22-0). The EC50 value was estimated to be 235.312 mg/l when 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate exposed to daphnia magna for 48hrs. Thus, based on this value, it can be concluded that the test chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate can be considered as nontoxic to aquatic organisms and thus cannot be classified as per the CLP classification criteria.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 235.312 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 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate (26672-22-0) on the growth and mobility of aquatic invertebrates. The studies are as mentioned below:
First predicted study used 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 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was predicted for 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (26672-22-0). The EC50 value was estimated to be 235.312 mg/l when 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate exposed to daphnia magna for 48hrs. Thus, based on this value, it can be concluded that the test chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate can be considered as nontoxic to aquatic organisms and thus cannot be classified as per the CLP classification criteria.
Similarly the first study was supported by the second predicted study 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 313.2794 mg/l on Daphnia Magna for substance 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate 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.
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 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate (26672-22-0), and it was concluded that the substance 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate 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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