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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
The skin sensitization potential of target chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) was assessedin various experimental studies which were conducted on guinea and mouse for target chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) and its structurallysimilar read across substances Sulphanilic Acid(CAS no:121-57-3) and Sulphanilamide (CAS No: 63-74-1).. The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) is unable to cause skin sensitization and thus can be considered as not sensitizing. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 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 - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- 72 hours
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 10
- Details on study design:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 72
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization reaction was observed in trested guinea pigs.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No skin sensitization reaction was observed in trested guinea pigs.
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The substance 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0)was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0)failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs.
- Executive summary:
The skin sensitization potential of2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0)was estimated using OECD QSAR toolbox version 3.4 with log Pow as the primary descriptor. The substance2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0)was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0)failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode 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 ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
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 Not possible to classify
according to these rules by DPRA Lysine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated 1,3,5-triazine derivatives OR Low reactive OR Low reactive
>> Activated haloarenes OR Low reactive >> N-substituted aromatic amides
by DPRA Lysine peptide depletion
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) 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 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines OR AN2 >>
Nucleophilic addition at polarized N-functional double bond OR AN2 >>
Nucleophilic addition at polarized N-functional double bond >>
Arenesulfonamides OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles (hypothesized)
OR AN2 >> Nucleophilic addition to pyridonimine tautomer of
aminopyridoindoles or aminopyridoimidazoles (hypothesized) >>
Heterocyclic Aromatic Amines OR No alert found OR Radical reactions OR
Radical reactions >> ROS generation and direct attack of hydroxyl
radical to the C8 position of nucleoside base OR Radical reactions >>
ROS generation and direct attack of hydroxyl radical to the C8 position
of nucleoside base >> Heterocyclic Aromatic Amines OR SE reaction
(CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated
heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8
position of nucleoside base OR SE reaction (CYP450-activated
heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8
position of nucleoside base >> Heterocyclic Aromatic Amines OR SNAr OR
SNAr >> Nucleophilic aromatic substitution on activated aryl and
heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl
compounds OR SR reaction (peroxidase-activated heterocyclic amines) OR
SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack
of arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Toluene and small alkyl toluene
derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.14
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.05
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Various studieshas been investigated for the test chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in rabbits, guinea pigs and mouse for target chemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0)and its structurally similar read across substancesSulphanilic Acid(CAS no:121-57-3) and Sulphanilamide (CAS No: 63-74-1).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) was estimated using OECD QSAR toolbox version 3.4 with log Pow as the primary descriptor. The substance2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs
The D. A. Basketter et.al., {Contact Dermatitis, Volume 27, Issue 4, April 1992, Pages 209–213} conducted cumulative contact enhancement test (CCET) for read across substance Sulphanilic Acid (CAS no:121-57-3) that supported the above mentioned result. To induce sensitization a group of 10 guinea pig were albino Dunkin-Hartley strain and weighed approximately 350 g at the start of testing were treated twice weekly for 2 weeks using 24 hrs occluded patches containing 25% sulphanilic acid in vehicle 0.9% PEG 400 (50/50, w/w) over the shoulder region. Immediately before the third application, the test and 4 control guinea pigs were injected with Freund's complete adjuvant in the shoulder region at the site to be patched. Test and control animals were challenged after a 12 days’ rest period by open application at the maximum nonirritant concentration (25%). Challenge sites were scored for erythema (scale 0-3) at 24- h and 48 h. Sulphanilic Acid did not produce any positive reaction and failed to induce any evidence of sensitization at higher concentrations in the cumulative contact enhancement test (CCET). Therefore Sulphanilic Acid (CAS no: 121-57-3) was considered to be non -sensitizing.
The above results were further supported by the Local Lymph Node Assay (LLNA) carried out by D. A. BASKETTR et, al., {Food and Chemical Toxicology Vol. 32. No. 6. pp. 543-547. 1994} on Female CBA/Ca mice to assess the skin sensitization potential of read across chemical Sulphanilamide (CAS No: 63-74-1). The LLNA was conducted on groups of CBA/Ca mice (8-12 weeks of age) by mean of topical application of chemical on the dorsum of both ears at a dose of 25µl of one of three concentrations (10%, 25% and 50% )of the test chemical. 5 days after the first topical application, all mice were injected iv with 250µl phosphate buffered saline (PBS) containing 20µCi of [3H]methyl thymidine (3HTdR) .The mice were killed 5 hr later and the draining auricular lymph nodes excised and pooled for each experimental group. A single cell suspension of lymph node cells (LNC) was prepared by gentle disaggregation through 200 mesh stainless steel gauze. Pooled LNC were pelleted by centrifugation at 190g for 10 min, washed twice with 10 ml PBS and resuspended in 3 ml 5% trichloroacetic acid (TCA). After incubation overnight at 4°C, the precipitate was recovered by centrifugation, resuspended in I ml 5% TCA and transferred to 10 ml scintillation fluid. Incorporation of3HTdR was measured by p-scintillation counting.The proliferative response of LNC was expressed as mean radioactive disintegrations per minute per lymph node (dpm/node for each experimental group and as the ratio of3HTdR incorporation into LNC of test nodes relative to control nodes [test: control (T:C) ratio]. A chemical was regarded as a sensitizer in the LLNA if at least one concentration resulted in a T:C ratio of 3 or greater and the data were not incompatible with a biological dose response. The test: control (T:C) ratios were estimated to be 1.0, 1.0 and 0.9 at concentration of 10% ,25% and 50% respectively. Since the resulted test: control (T:C) ratio was less than 3 at each concentration, the chemical Sulphanilamide (CAS No: 63-74-1) was considered to be not sensitizing in Local Lymph Node Assay (LLNA).
Thus on the basis of available data for thetarget chemical2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0)and its structurally similar read across substancesSulphanilic Acid (CAS no:121-57-3) and Sulphanilamide (CAS No: 63-74-1),it can be concluded thatchemical 2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) is unable to cause skin sensitization and considered as non-skin sensitizer.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) and its structurally similar read across substancesSulphanilic Acid (CAS no:121-57-3) and Sulphanilamide (CAS No: 63-74-1) were observed in various studies. From the results obtained from these studies it is concluded that the chemical2-[(4-amino-3-methoxyphenyl)sulphonyl]ethyl hydrogen sulphate (CAS No: 26672-22-0) is not likely to cause skin sensitization and hence can be classified as non-skin sensitizer.
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