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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
Endpoint summary
Administrative data
Description of key information
Acute oral toxicity:
Acute oral toxicity dose (LD50) of 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0) was predicted based on OECD QSAR toolbox 3117 mg/kg bw and different studies available on structurally similar read across substances 5-aminonaphthalene-2-sulphonic acid (119-79-9) 14200 mg/kg bw and 2,4-diaminobenzenesulfonic acid (CAS no: 88-63-1) 3480 mg/kg bw. All these studies concluded that the LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate can be classified as category V of acute oral toxicity.
Acute Inhalation toxicity:
2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0) has very low vapor pressure (1.75E-10 Pa at 25° C), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate
SMILES:COc1cc(S(=O)(=O)CCOS(O)(=O)=O)ccc1N
InChI: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)
Molecular Formula:C9H13NO7S2
Molecular Weight:311.3337 g/mole - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- not specified
- Doses:
- 3117 mg/kg
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 117 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 3117 mg/kg bw, when Sprague-Dawley male and female rats were treated with 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0) via oral gavage route.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0). The LD50 was estimated to be 3117 mg/kg bw, when Sprague-Dawley male and female rats were treated with 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate via oral gavage route.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 7 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 "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and "t" )
)
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 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: "h"
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 >> Schiff base
formation OR AN2 >> Schiff base formation >> Polarized Haloalkene
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 AN2
>> Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation OR AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation >> Haloalkenes with
Electron-Withdrawing Groups OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation >> Polarized
Haloalkene 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 >> Fused-Ring Primary Aromatic Amines 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) >> Diazenes and Azoxyalkanes OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane 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) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl
Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >>
Quinones and Trihydroxybenzenes OR SN1 >> Carbenium ion formation OR SN1
>> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Direct
nucleophilic attack on diazonium cation (DNA alkylation) OR SN1 >>
Direct nucleophilic attack on diazonium cation (DNA alkylation) >>
Diazenes and Azoxyalkanes OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Specific Acetate Esters 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
metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines
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 >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters 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 >> Alkylation OR SN2 >> Alkylation >>
Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Haloalkenes with
Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides
and related after P450-mediated metabolic activation >> Polarized
Haloalkene Derivatives OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific
Acetate Esters 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 at sp3 and activated
sp2 carbon atom OR SN2 >> SN2 at sp3 and activated sp2 carbon atom >>
Polarized Haloalkene Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2
>> SN2 at sp3-carbon atom >> Alpha-Haloethers 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: "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 OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) ester group OR Acylation >>
Acylation involving an activated (glucuronidated) ester group >>
Arenecarboxylic Acid Esters OR Acylation >> Acylation involving an
activated (glucuronidated) sulfonamide group OR Acylation >> Acylation
involving an activated (glucuronidated) sulfonamide group >>
Arenesulfonamides OR Acylation >> Direct acylation involving a leaving
group OR Acylation >> Direct acylation involving a leaving group >>
Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation >>
Ester aminolysis >> Amides OR AN2 >> Michael-type addition to quinoid
structures >> Carboxylic Acid Amides OR AN2 >> Nucleophilic addition at
polarized N-functional double bond OR AN2 >> Nucleophilic addition at
polarized N-functional double bond >> Arenesulfonamides OR SN2 OR SN2 >>
SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon
atom >> Activated alkyl esters and thioesters by Protein binding by
OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Activated halo-benzenes by Protein binding by OECD
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy,
sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND
Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND
Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-] AND Sulfinic acid
[-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND Sulfonic [SO2(-OH)-O] by
Organic functional groups (US EPA)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH] by
Organic functional groups (US EPA)
Domain
logical expression index: "r"
Similarity
boundary:Target:
COc1cc(S(=O)(=O)CCOS(O)(=O)=O)ccc1N
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.87
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.717
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 117 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.4
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Reference
Endpoint conclusion
- Quality of whole database:
- Waiver
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats for 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate along with the study available on structurally similar read across substances 5-aminonaphthalene-2-sulphonic acid (119-79-9) and 2,4-diaminobenzenesulfonic acid (CAS no: 88-63-1). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0). The LD50 was estimated to be 3117 mg/kg bw, when Sprague-Dawley male and female rats were treated with 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate via oral gavage route.
The above study is supported by U.S. National Library of Medicine (Chemidplus, 2017) and Sax's Dangerous Properties of Industrial Materials, 12th Edition (2012), for the structurally similar read across substance 5-aminonaphthalene-2-sulphonic acid (119-79-9). Acute oral toxicity study was done in rats. 50% Mortality was observed at dose14200 mg/kg bw. Hence, LD50 value was considered to be 14200 mg/kg bw, when rats were treated with 5-aminonaphthalene-2-sulphonic acid (119-79-9) orally.
This study is further supported by Richard J Lewis, Sr. (Sax’s Dangerous Properties of Industrial Materials, 12th Edition, 2012), for the structurally similar read across substance 2,4-diaminobenzenesulfonic acid (CAS no: 88-63-1). Acute oral toxicity was conducted in rat at the concentration of 3480 mg/kg bw orally. 50 % mortality was observed in treated rat. Therefore, LD50 was considered to be 3480 mg/kg when rats were treated with 2,4-diaminobenzenesulphonic acid orally.
Thus, based on the above studies on 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0) and it’s read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate can be classified as category V of acute oral toxicity.
Acute Inhalation toxicity:
2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0) has very low vapor pressure (1.75E-10 Pa at 25° C), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver.
Justification for classification or non-classification
Based on the above studies and prediction on 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS no: 26672-22-0) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw for acute oral toxicity. Thus, comparing this value with the criteria of CLP regulation, 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate can be classified as category V for acute oral toxicity.For Acute Inhalation toxicity wavier were added so, not possible to classify.
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