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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
Key value for chemical safety assessment
Effects on fertility
Description of key information
NOAEL was estimated to be 525 mg/kg bw when rats were orally exposed with 2-[(4-amino-3-methoxyphenyl) sulphonyl] ethyl hydrogen sulphate.
Thus, as per criteria of CLP regulation, 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate can be not classified for reproductive toxicity.
Link to relevant study records
- Endpoint:
- toxicity to reproduction
- 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: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- 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:
- other: Crl:CD(SD)IGS BR VAF/Plus
- Sex:
- male
- Route of administration:
- oral: gavage
- Type of inhalation exposure (if applicable):
- not specified
- Vehicle:
- CMC (carboxymethyl cellulose)
- Analytical verification of doses or concentrations:
- not specified
- Duration of treatment / exposure:
- 63 days
- Frequency of treatment:
- Daily
- Details on study schedule:
- not specified
- Dose / conc.:
- 525 mg/kg bw/day
- No. of animals per sex per dose:
- 25 males
- Control animals:
- yes, concurrent vehicle
- Details on study design:
- not specified
- Positive control:
- not specified
- Parental animals: Observations and examinations:
- not specified
- Oestrous cyclicity (parental animals):
- not specified
- Sperm parameters (parental animals):
- not specified
- Litter observations:
- not specified
- Postmortem examinations (parental animals):
- not specified
- Postmortem examinations (offspring):
- not specified
- Statistics:
- not specified
- Reproductive indices:
- not specified
- Offspring viability indices:
- not specified
- Clinical signs:
- not specified
- Dermal irritation (if dermal study):
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Reproductive function: oestrous cycle:
- not specified
- Reproductive function: sperm measures:
- not specified
- Reproductive performance:
- not specified
- Dose descriptor:
- NOAEL
- Effect level:
- 525 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male
- Basis for effect level:
- other: No effect observed
- Remarks on result:
- other: No effect observed
- Critical effects observed:
- not specified
- System:
- other: not specified
- Organ:
- not specified
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
- Clinical signs:
- not specified
- Dermal irritation (if dermal study):
- not specified
- Mortality / viability:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Sexual maturation:
- not specified
- Organ weight findings including organ / body weight ratios:
- not examined
- Gross pathological findings:
- not specified
- Histopathological findings:
- not examined
- Other effects:
- not specified
- Behaviour (functional findings):
- not specified
- Developmental immunotoxicity:
- not specified
- Dose descriptor:
- other: not specified
- Generation:
- other: not specified
- Based on:
- not specified
- Sex:
- not specified
- Basis for effect level:
- other: not specified
- Remarks on result:
- other: not specified
- Critical effects observed:
- not specified
- System:
- other: not specified
- Organ:
- not specified
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
- Reproductive effects observed:
- not specified
- Treatment related:
- not specified
- Relation to other toxic effects:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
- Conclusions:
- The NOAEL was estimated to be 525 mg/kg bw when rats were orally exposed with 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the reproductive toxicity was estimated for 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate. The NOAEL was estimated to be 525 mg/kg bw when rats were orally exposed with 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
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" or "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and "j" )
)
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 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 >>
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) >> Fused-Ring
Primary Aromatic Amines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones and
Trihydroxybenzenes 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 reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroaniline Derivatives by DNA binding
by OASIS v.1.4
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 107
Da
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 418
Da
Effect on fertility: via oral route
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 525 mg/kg bw/day
- Study duration:
- subchronic
- Species:
- rat
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Effect on fertility: via inhalation route
- Endpoint conclusion:
- no study available
Effect on fertility: via dermal route
- Endpoint conclusion:
- no study available
Additional information
Reproductive toxicity:
In different studies, 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate has been investigated for reproductive oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data 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 substance 2-Amino-5-methylbenzenesulfonic acid (CAS no 88-44-8). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the reproductive toxicity was estimated for 2-[(4-amino-3-methoxyphenyl) sulphonyl] ethyl hydrogen sulphate. The NOAEL was estimated to be 525 mg/kg bw when rats were orally exposed with 2-[(4-amino-3-methoxyphenyl) sulphonyl] ethyl hydrogen sulphate.
In another experimental study conducted by J-check (Toxicity Testing Reports of Environmental Chemicals, vol.7 p163-171) and OECD SIDS (SIDS Initial Assessment Report For SIAM 16 Paris, 27-30 May 2003) on structurally similar read across substance 2-Amino-5-methylbenzenesulfonic acid (CAS no 88-44-8), Crj: CD(SD) male and female rats were treated with 2-Amino-5-methylbenzenesulfonic acid in the concentration of 0 (vehicle), 100, 300, 1000 mg/kg/day orally by gavage in Sesame oil. Ocular secretion in 100 mh/kg bw, hair loss in 300 and 1000 mg/kg bw were observed in male rats and hair removal was observed in the 100 mg / kg group through pregnancy and nursing periods, and in the control group of female rats. No change due to administration of the test substance was observed. No mortality and change in body weight were observed as compared to control. Statistically significant increase in food consumption from 1 to 15 days of administration in male rats at 1000 mg/kg bw and no effect on female rats were observed. In addition, statistically significant decrease in epididymis weight was observed at 300 mg/kg bw but there was no difference in the relative weight, and a similar change was observed in the 1000 mg / kg group There was not. There was no difference between the control group and each test substance administered group as testicular weight. No gross pathological change was observed in treated rats. Seminiferous tubular atrophy of the teste, testicular and epididymal atrophy, stromal cell proliferation, spermatogenesis of the epididymis were observed at 300 mg/kg bw and cell infiltration of the epididymis at 1000 mg / kg However, since it is low frequency expression, it was not considered to be influence of the test substance. Similarly, No effect on estrous cycle, copulation index, fertility index, gestation length, number of corpora lutea or implantations, implantation index, gestation index, delivery index, purturition or maternal behavior in treated rats. No clinical signs, mortality and change in body weight were observed as compared to control. Therefore, NOAEL was considered to be 1000 mg/kg bw when Crj: CD (SD) male and female rats were treated with 2-Amino-5-methylbenzenesulfonic acid orally by gavage for 48 days.
Thus, based on the above study and predictions on 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate and its read across substances, it can be concluded that NOAEL value is 525 mg/kg bw with no effect on reproduction. Thus, as per criteria of CLP regulation, 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate can be not classified for reproductive toxicity.
Effects on developmental toxicity
Effect on developmental toxicity: via oral route
- Endpoint conclusion:
- no study available
Effect on developmental toxicity: via inhalation route
- Endpoint conclusion:
- no study available
Effect on developmental toxicity: via dermal route
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Based on the above study and predictions on 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate and its read across substances, it can be concluded that NOAEL value is 525 mg/kg bw with no effect on reproduction. Thus, as per criteria of CLP regulation, 2-[(4-amino-3-methoxyphenyl) sulphonyl]ethyl hydrogen sulphate can be not classified for reproductive toxicity.
Additional information
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