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EC number: 240-834-4 | CAS number: 16803-97-7
- 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) for 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) was determined by Sustainability Support Services (Europe) AB and the acute oral LD50 was calculated as 7100 (5504-9159) mg/kg bw. It was concluded that LD50 value is greater than 2000 mg/kg bw.Thus, acute toxicity study of 4-amino-N-(4-aminophenyl) benzenesulphonamide, when administered to Sprague-Dawley male and female rats falls into the “Category 5 (>2000)” as per criteria of CLP.
Acute Inhalation toxicity:
Acute Inhalation toxicity dose (LC50) for 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) was determined by Sustainability Support Services (Europe) AB and the acute inhalation LC50 was calculated as >5.2 mg/L air. It was concluded that LC50 value is greater than 5 mg/L air.Thus, acute toxicity study of 4-amino-N-(4-aminophenyl) benzenesulphonamide, when treated in Wistar male/femaleratsfor 4 hoursfalls into the “Category 5” as per criteria of CLP.
Acute Dermal toxicity:
Acute Dermal toxicity dose (LD50) for 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) was predicted based on OECD QSAR toolbox 4506 mg/kg bwand differentstudies available on structurally similar read across substance6-aminonaphthalene-2-sulphonic acid (CAS No. 93-00-5)>2000 mg/kg bw and 4,4'-Diamino diphenyl sulfone (80-08-0) >4000 mg/kg bw.All these studies concluded that the LD50 value is>2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4-amino-N-(4-aminophenyl)benzenesulphonamide can be classified as category V of acute dermal toxicity.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Justification for type of information:
- Data is from study report.
- Qualifier:
- according to guideline
- Guideline:
- other: as metioned below
- Principles of method if other than guideline:
- Acute oral toxicity test of 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) in Rat.
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name - 4-amino-N-(4-aminophenyl)benzenesulphonamide
InChI - 1S/C12H13N3O2S/c13-9-1-3-10
(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
Smiles - O=S(=O)(c1ccc(cc1)Nc1ccc(cc1)N)N
Mol. formula: C12H13N3O2S
Molecular Weight - 263.32 g/mole
Purity - 90-95% - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- TEST ANIMALS
- Source: SPF-breeding: Company WIGA, Sulzfeld
- Weight at study initiation: male animals -222 g, female animals -182 g
- Diet (e.g. ad libitum): The rats received Altromin-R ad libitum
- Water (e.g. ad libitum):ad libitum - Route of administration:
- oral: gavage
- Vehicle:
- CMC (carboxymethyl cellulose)
- Details on oral exposure:
- VEHICLE
- Concentration in vehicle: 10000, 6400, 3200 and 1600 mg/kg
- Amount of vehicle (if gavage): The product was administered once in different doses as 16 and 20 % aqueous suspension (w / v) with carboxymethylcellulose through the gavage
MAXIMUM DOSE VOLUME APPLIED: 10000mg/kg - Doses:
- 10000, 6400, 3200 and 1600 mg/kg
- No. of animals per sex per dose:
- Total = 20 (Male/Female)
- Control animals:
- not specified
- Details on study design:
- - Duration of observation period following administration: 14 days
- Frequency of observations and weighing: Mortality was observed at 1, 24 and 48 h as well as after 7 and 14 days
- Necropsy of survivors performed: yes
- Other examinations performed: Animals were observed for symptoms of intoxication, macroscopical examination. - Statistics:
- The median lethal dose (LD50) was calculated according to LITCHFIELD and WILCOXON.
- Preliminary study:
- No data
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 7 100 mg/kg bw
- Based on:
- test mat.
- 95% CL:
- 5 504 - 9 159
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- At 6400 mg/kg - Female: 1/5 died at 48 hours and 3/5 died at 7 days; Male: 1/5 died at 48 hours.
At 10000 mg/kg - Female: 1/5 died at 24 hours, 4/5 at 48 hours and 5/5 at 7 days period; Male: 2/5 died at 24 hours, 3/5 died at 48 hours and 3/5 died at 7 days period. - Clinical signs:
- other: Symptoms of poisoning such as dyspnea, apathy, bitten tails, dark yellow urin, calm behavior, slight tumbling was observed in animals.
- Gross pathology:
- In Died animals - acute stasis hyperemia, acute cardiac dilation, Liver clay gray, a bit bright Kidneys were observed.
In Killed animals - Internal organs were found without any pathological findings after macroscopic examination. - Other findings:
- No data
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 was considered to be 7100 mg/kg bw with the confidential limit of 5504 – 9159mg/kg, when Sprague-Dawley male and female rats were treated with 4-amino-N-(4-aminophenyl)benzenesulphonamide via oral gavage route.
- Executive summary:
The acute oral toxicity of 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) was tested in Sprague-Dawley male and female rat at the dose concentration of 10000, 6400, 3200 and 1600 mg/kg bw at 16 and 20 % aqueous suspension (W / v) with Carboxymethylcellulose. The test substance (90-95%) was applied through the gavage route. The animals was taken from SPF-breeding:Company WIGA,Sulzfeld of body weight-male animals 222g and female animals-182g. The rats received Altromin-R from the company Altrogge, Lage / Lippe, and water ad libitum. Mortality was observed at 1, 24 and 48 h as well as after 7 and 14 days. Animals were observed for symptoms of intoxication, macroscopical examination.The median lethal dose (LD50) was calculated according to LITCHFIELD and WILCOXON.50% mortality observed at 7100(5504-9159) mg/kg bw. Symptoms of poisoning such as dyspnea, apathy, bitten tails, dark yellow urin, calm behavior, slight tumbling was observed in animals. In Died animals - acute stasis hyperemia, acute cardiac dilation, Liver clay gray, a bit bright Kidneys were observed. In Killed animals - Internal organs were found without any pathological findings after macroscopic examination.Therefore, LD50 was considered to be 7100 mg/kg bw with the confidential limit of 5504 – 9159mg/kg, when Sprague-Dawley male and female rats were treated with 4-amino-N-(4-aminophenyl)benzenesulphonamide via oral gavage route.
Reference
Table - Mortality
Dose mg/kg |
Conc. % |
Animal number |
dies within |
||||
1 Hour |
24 Hours |
48 Hours |
7 Days |
14 Days |
|||
10000 |
20 |
5 M 5 F |
0/5 0/5 |
2/5 1/5 |
3/5 4/5 |
3/5 5/5 |
3/5 5/5 |
6400 |
5 M 5 F |
0/5 0/5 |
1/5 0/5 |
1/5 1/5 |
1/5 3/5 |
1/5 3/5 |
|
3200 |
5 M 5 F |
0/5 0/5 |
0/5 0/5 |
0/5 0/5 |
0/5 0/5 |
0/5 0/5 |
|
1600 |
16 |
5 M 5 F |
0/5 0/5 |
0/5 0/5 |
0/5 0/5 |
0/5 0/5 |
0/5 0/5 |
LD 50: 7100 (5504 - 9159) mg/kg
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 7 100 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Data is from study report.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 403 (Acute Inhalation Toxicity)
- Principles of method if other than guideline:
- To obtain quantitative animal data in order to assess a possible hazard by inhalation of the product
- GLP compliance:
- not specified
- Test type:
- other: Acute Inhalation Toxicity
- Limit test:
- no
- Specific details on test material used for the study:
- Name - 4-amino-N-(4-aminophenyl)benzenesulphonamide
InChI - 1S/C12H13N3O2S/c13-9-1-3-10
(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
Smiles - O=S(=O)(c1ccc(cc1)Nc1ccc(cc1)N)N
Mol. formula: C12H13N3O2S
Molecular Weight - 263.32 g/mole
Purity - approx. 98% (dry substance)
Physical state /appearance : crystalline powder/brown
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 8/86
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature
- Stability under test conditions:Stability was ensured for 2 years under normal conditions - Species:
- rat
- Strain:
- other: SPF Wistar/Chbb :THOM
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- TEST ANIMALS
- Source: Dr . K . Thomae GmbH, D-7950 Biberach, FRG
- Age at study initiation: approx . 8- 9 weeks
- Weight at study initiation: male - 277 ± 4 .6 g, female - 191 ± 6.8 g
- Fasting period before study:
- Housing:housed in groups of five in cages type D III of Becker, without bedding
- Diet (e.g. ad libitum): KLIBA rat/mouse laboratory diet A 343 10 mm pellets,ad libitum
- Water (e.g. ad libitum):drinking water ad libitum
ENVIRONMENTAL CONDITIONS
- Temperature (°C): range of 20-24°C
- Humidity (%): range of 30-709%
- Air changes (per hr): central air-conditioning system
- Photoperiod (hrs dark / hrs light): light/dark rhythm of 12 hours.
IN-LIFE DATES: From:Aug 19, 1986 to Sept 2, 1986. - Route of administration:
- inhalation: aerosol
- Type of inhalation exposure:
- nose/head only
- Vehicle:
- air
- Mass median aerodynamic diameter (MMAD):
- 6.1 µm
- Geometric standard deviation (GSD):
- 2
- Remark on MMAD/GSD:
- No data
- Details on inhalation exposure:
- GENERATION OF TEST ATMOSPHERE / CHAMBER DESCRIPTION
- Exposure apparatus:glass-steel construction
- Exposure chamber volume: volume V~ 551
- Method of holding animals in test chamber:The animals were restrained in tubes and their snouts projected into the inhalation chamber.
- Source and rate of air: A dust aerosol was generated by means of a vibration dust
partitioning equipment
- Method of conditioning air:The supply air was conditioned via a central air-conditioning
system in such a way that there was a temperature of 19 - 25°C in the exposure apparatus.
- System of generating particulates/aerosols: Vacuum compressed air pump (Millipore) XX 60 220 5 0
- Method of particle size determination: Andersen Stack Sampler Mark II I
TEST ATMOSPHERE
- Brief description of analytical method used: The preweighed filter was placed into the filtration equipment. By means of a vacuum compressed air pump a volume of the dust aerosol was drawn through the filter. The dust concentration in mg/1 was calculated from the difference between the preweight of the filter and the weight of the filter after sampling, with reference to the sample volume of the inhalation atmosphere . - Analytical verification of test atmosphere concentrations:
- yes
- Duration of exposure:
- 4 h
- Remarks on duration:
- No data
- Concentrations:
- 5.2 mg/L
- No. of animals per sex per dose:
- Total = 10
- Control animals:
- not specified
- Details on study design:
- - Duration of observation period following administration: 14 days
- Frequency of observations and weighing: The body weight of the animals was checked before the beginning of the test, after 7 days and at the end of the observation period. Clinical findings were recorded several times during exposure and at least once on each workday in the observation period . A check for dead animals was made daily.
- Necropsy of survivors performed: yes
- Other examinations performed: Animals were observed for clinical signs, body weight,organ weights, histopathology examinations. - Statistics:
- The statistical evaluation of the concentration/effect relationship was carried out on the basis of the binomial test (Wittig, H . : Mathematische Statistik 1974, pp . 32 -35) in accordance with tables of the BASF Computer Center.
- Preliminary study:
- No data
- Sex:
- male/female
- Dose descriptor:
- LC50
- Effect level:
- > 5.2 mg/L air
- Based on:
- test mat.
- Exp. duration:
- 4 h
- Remarks on result:
- other: No mortality was observed
- Mortality:
- No mortality was observed at 5.2 mg/L air.
- Clinical signs:
- other: During and after exposure, animals were accelerated to irregular breathing; and as of day 1 of the observation period, no abnormalities were detected in the animals of the test group.
- Body weight:
- The body weight gain of male and female rats was observed.
- Gross pathology:
- No abnormalities detected in male and female rats.
- Other findings:
- No data
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The acute inhalation toxicity study in Wistar male/female rat by using 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) for exposure of 4 hr was considered to be >5.2 mg/L air.
- Executive summary:
The acute inhalation toxicity study was conducted based on the OECD Guidelines, method 403 on 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) in Wistar male/female rat at the concentration of 5.2 mg/L air. 5 male and 5 female rats were used for the test group.Head-nose inhalation system INA 20 (glass-steel construction, BASF Aktiengesellschaft, volume V ̴ 55 1) the animals were restrained in tubes and their snouts projected into the inhalation chamber.A dust aerosol was generated by means of a vibration dust partitioning equipment. The supply air was conditioned via a central air-conditioning system in such a way that there was a temperature of 19 - 25°C in the exposure apparatus.The inhalation mixture was offered to the animals for inhalation for 4 hours.8y means of an exhaust air system the pressure ratios in the inhalation system were adjusted in such a way that the amount of exhaust air was about 10% lower (excess pressure). The nominal concentration was calculated from the amount of substance consumed and the air flow. 30 minutes after the beginning of the test at the earliest, one sample was taken from the test group for the particle size analysis. After the exposure period the animals were observed for 14 days. The body weight of the animals was checked before the beginning of the test, after 7 days and at the end of the observation period. Clinical findings were recorded several times during exposure and at least once on each workday in the observation period. A check for dead animals was made daily.Animals were observed for clinical signs, body weight, organ weights, histopathology examinations. The statistical evaluation of the concentration/effect relationship was carried out on the basis of the binomial test (Wittig, H. : Mathematische Statistik 1974, pp . 32 -35) in accordance with tables of the BASF Computer Center. No mortality was observed at 5.2 mg/L air. During and after exposure, animals were accelerated to irregular breathing; and as of day 1 of the observation period, no abnormalities were detected in the animals of the test group. The body weight gain of male and female rats was observed.No abnormalities detected in male and female rats. Therefore, LC50 was considered to be>5.2 mg/L air,when Wistar male/female rat was treated with 4-amino-N-(4-aminophenyl)benzenesulphonamide by inhalation for 4 hours.
Reference
Table – 1. Concentration and lethality
The mean of the concentration in the test group and the lethality rates (number of animals that died / number of animals exposed) are presented in the following table –
Cumulated lethality on day |
Test group (concentration ) 1 (5 .2 mg/1 ) |
|
M |
F |
|
0 |
0/5 |
0/5 |
1 |
- |
- |
2 |
- |
- |
7 |
- |
- |
14 |
- |
- |
Total at end of the study |
0/10 |
m = male, f = femal e
- = lethality unchanged
0 = day of exposure
Table – 2. Body weight
Mean body weight
|
Before the study |
After 7 days |
After 14 days |
|||
Male |
Female |
Male |
Female |
Male |
Female |
|
Test group 1 weight in gm number of animals |
277
5 |
191
5 |
296
5 |
198
5 |
321
5 |
208
5 |
Historical (air) control Weight in gm |
248 |
177 |
285 |
196 |
317 |
210 |
The body weight gain of male and female rats in the test group 1, compared with a historical control collective, was not affected by the substance over the total observation period.
Table – 3. Results of analytical measurements - Concentration measurements
Test group 1
Sample No |
Analyt . concentration mg/L |
1 |
4.63 |
2 |
5.12 |
3 |
4.82 |
4 |
5.34 |
5 |
5.59 |
6 |
5.40 |
7 |
4.86 |
8 |
5.55 |
Mean |
5.2 |
Standard deviation of the mean |
± 0.36 |
Nominal concentration |
47. 5 |
Table – 4. The particle size analysis of the test group led to the following results:
Stage |
EACD 50% (µm) |
mg |
Percentage distribution |
Cumulative distribution in % |
Pre-impactor |
26.6 |
42.1 |
|
|
Cascade impactor |
||||
0 |
29.5 |
0.06 |
1.6 |
98.4 |
1 |
18.2 |
0.09 |
2.3 |
96.1 |
3 |
8.5 |
0.99 |
25.6 |
70.5 |
4 |
5.5 |
1.25 |
32.4 |
38.1 |
5 |
2.8 |
1.07 |
27.7 |
10.4 |
7 |
1.2 |
0.35 |
9.1 |
1.3 |
Backup filter |
< 1.2 |
0.05 |
1.3 |
|
Σ = 3.86 |
100 |
- |
|
mass (mg) |
Pre-impactor Cascade impactor wall losses |
42. 1 3. 86 30. 4 |
The MMAD 50% = 6 .1 um
(Geometrical standard deviation = 2 .0) was calculated from the results of the particle size analysis.
A respirable dust fraction that might reach the alveoli of 70.5 % was obtained from the results of the particle size analysis.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LC50
- Value:
- 5 200 mg/m³ air
- Quality of whole database:
- Data is Klimisch 2
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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: 4-Amino-N-(4-aminophenyl)benzenesulphonamide
InChI:1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
SMILES:O=S(=O)(c1ccc(cc1)Nc1ccc(cc1)N)N
Molecular Weight: 263.32 g/mole
Molecular Formula:C12H13N3O2S - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Type of coverage:
- occlusive
- Vehicle:
- not specified
- Details on dermal exposure:
- not specified
- Duration of exposure:
- 24 hours
- Doses:
- 4506 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:
- 4 506 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 4506 mg/kg bw, when New Zealand White male and female rabbit was treated with 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) for 24 hours by dermal application occlusively.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 4-amino-N-(4-aminophenyl) benzenesulphonamide (16803-97-7). The LD50 was estimated to be 4506 mg/kg bw, when New Zealand White male and female rabbit was treated with 4-amino-N-(4-aminophenyl) benzenesulphonamide for 24 hours by dermal application occlusively.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
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 (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and "n" )
)
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 SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides AND AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Anilines AND AN2 >> Nucleophilic
addition at polarized N-functional double bond AND AN2 >> Nucleophilic
addition at polarized N-functional double bond >> Arenesulfonamides by
Protein binding by OASIS v1.4
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amides AND Anilines (Unhindered)
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "f"
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: "g"
Referential
boundary: The
target chemical should be classified as No alert found OR SN1 >>
Nitrenium Ion formation >> Aromatic nitro by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Cl OR Group
17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "j"
Similarity
boundary:Target:
Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aniline AND Aryl AND Sulfonamide
by Organic Functional groups
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Benzothiazole/ Benzoisothiazole
by Organic Functional groups
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.239
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.62
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 506 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.4
Additional information
Acute oral toxicity:
In an experimental study conducted by Sustainability Support Services (Europe) AB (study no.XXIII/98, 1974)was designed and conducted to determine the acute oral toxicity profile of 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) in Sprague-Dawley male and female rat at the dose concentration of 10000, 6400, 3200 and 1600 mg/kg bw at 16 and 20 % aqueous suspension (W / v) with Carboxymethylcellulose. The test substance (90-95%) was applied through the gavage route. The animals was taken from SPF-breeding: Company WIGA, Sulzfeld of body weight-male animals 222g and female animals-182g. The rats received Altromin-R from the company Altrogge, Lage / Lippe, and water ad libitum. Mortality was observed at 1, 24 and 48 h as well as after 7 and 14 days. Animals were observed for symptoms of intoxication, macroscopical examination. The median lethal dose (LD50) was calculated according to LITCHFIELD and WILCOXON.50% mortality observed at 7100 (5504-9159) mg/kg bw. Symptoms of poisoning such as dyspnea, apathy, bitten tails, dark yellow urin, calm behavior, slight tumbling was observed in animals. In Died animals - acute stasis hyperemia, acute cardiac dilation, Liver clay gray, a bit bright Kidneys were observed. In Killed animals - Internal organs were found without any pathological findings after macroscopic examination. Therefore, LD50 was considered to be 7100 mg/kg bw with the confidential limit of 5504 – 9159mg/kg, when Sprague-Dawley male and female rats were treated with 4-amino-N-(4-aminophenyl)benzenesulphonamide via oral gavage route. Thus by considering the CLP criteria for acute toxicity rating for the chemicals, it infers that 4-amino-N-(4-aminophenyl)benzenesulphonamide falls into the “Category 5” which is relatively nontoxic.
Acute Inhalation toxicity:
In an experimental study conducted by Sustainability Support Services (Europe) AB (study no.kli-db/172, 1986)was designed and conducted to determine the acute inhalation toxicity profile of 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) based on the OECD Guidelines, method 403 in Wistar male/female rat at the concentration of 5.2 mg/L air. 5 male and 5 female rats were used for the test group. Head-nose inhalation system INA 20 (glass-steel construction, volume V ̴ 55 1) the animals were restrained in tubes and their snouts projected into the inhalation chamber. A dust aerosol was generated by means of a vibration dust partitioning equipment. The supply air was conditioned via a central air-conditioning system in such a way that there was a temperature of 19 - 25°C in the exposure apparatus. The inhalation mixture was offered to the animals for inhalation for 4 hours. By means of an exhaust air system the pressure ratios in the inhalation system were adjusted in such a way that the amount of exhaust air was about 10% lower (excess pressure). The nominal concentration was calculated from the amount of substance consumed and the air flow. 30 minutes after the beginning of the test at the earliest, one sample was taken from the test group for the particle size analysis. After the exposure period the animals were observed for 14 days. The body weight of the animals was checked before the beginning of the test, after 7 days and at the end of the observation period. Clinical findings were recorded several times during exposure and at least once on each workday in the observation period. A check for dead animals was made daily. Animals were observed for clinical signs, body weight, organ weights, and histopathology examinations. The statistical evaluation of the concentration/effect relationship was carried out on the basis of the binomial test (Wittig, H.: Mathematische Statistik 1974, pp. 32 -35) in accordance with tables of the BASF Computer Center. No mortality was observed at 5.2 mg/L air. During and after exposure, animals were accelerated to irregular breathing; and as of day 1 of the observation period, no abnormalities were detected in the animals of the test group. The body weight gain of male and female rats was observed. No abnormalities detected in male and female rats. Therefore, LC50 was considered to be >5.2 mg/L air, when Wistar male/female rat was treated with 4-amino-N-(4-aminophenyl)benzenesulphonamide by inhalation for 4 hours. Thus, by considering the CLP criteria for acute toxicity rating for the chemicals, it infers that 4-amino-N-(4-aminophenyl)benzenesulphonamide falls into the “Category 5” which is relatively nontoxic.
Acute Dermal toxicity:
In different studies, 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits for 4-amino-N-(4-aminophenyl)benzenesulphonamide along with the study available on structurally similar read across substance 6-aminonaphthalene-2-sulphonic acid (CAS No. 93-00-5) and 4,4'-Diamino diphenyl sulfone (80-08-0). 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 dermal toxicity was estimated for 4-amino-N-(4-aminophenyl) benzenesulphonamide (16803-97-7). The LD50 was estimated to be 4506 mg/kg bw, when New Zealand White male and female rabbit was treated with 4-amino-N-(4-aminophenyl) benzenesulphonamide for 24 hours by dermal application occlusively.
This study is supported bySustainability Support Services (Europe) AB (study no.19167, 2017), for the structurally similar read across substance 6-aminonaphthalene-2-sulphonic acid (CAS No. 93-00-5).The study was designed and conducted to determine the acute dermal toxicity profile in Sprague Dawley rats. The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of 6-aminonaphthalene-2-sulphonic acid (CAS No. 93-00-5), when administered to male and female Sprague Dawley rats was found to be >2000 mg/kg body weight. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that 6-aminonaphthalene-2-sulphonic acid (CAS No. 93-00-5) does not classify as an acute dermal toxicant. CLP Classification: “Unclassified”.
The above study is further supported by Charles et al. (Toxicology and Applied Pharmacology Volume 28, Issue 2, May 1974, Pages 313–319) and GESTIS SUBSTANCE Database (2017), for thestructurally similar read across substance4,4'-Diamino diphenyl sulfone (80-08-0). Acute Dermal toxicity study was conducted in rabbits at the concentration of 4000 mg/kg bw. No Mortality observed at 4000 mg/kg. Therefore, LD50 was considered to be >4000 mg/kg bw, when rabbits were treated with 4,4'-Diamino diphenyl sulfone by dermal application to the skin.
Thus, based on the above studies on 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) 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, 4-amino-N-(4-aminophenyl)benzenesulphonamide can be classified as category V of acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and prediction on 4-amino-N-(4-aminophenyl)benzenesulphonamide (16803-97-7) and it’s read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw for acute oral and dermal toxicity and LC50 value is greater than 5 mg/L air. Thus, comparing this value with the criteria of CLP regulation, 4-amino-N-(4-aminophenyl)benzenesulphonamide can be classified as category V for acute oral, dermal and inhalation toxicity.
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