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EC number: 257-399-1 | CAS number: 51765-51-6
- 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 N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6) estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6 ) was predicted to be not sensitizing to the skin of female Hartley HsdPOC: DH guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (LLNA)
- Remarks:
- in vivo
- 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 v3.3 and the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3.
- GLP compliance:
- not specified
- Type of study:
- Buehler test
- Justification for non-LLNA method:
- Not specified.
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): N-(2-Phenoxyphenyl)methanesulphonamide
- Molecular formula : C13H13NO3S
- Molecular weight : 263.316 g/mol
- Smiles notation: S(Nc1c(Oc2ccccc2)cccc1)(=O)(=O)C
- InChl : 1S/C13H13NO3S/c1-18(15,16)14-12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10,14H,1H3
- Substance type: Organic
- Physical State: Solid - Species:
- guinea pig
- Strain:
- other: Hartley HsdPOC: DH
- Sex:
- female
- Details on test animals and environmental conditions:
- No data available.
- Route:
- epicutaneous, occlusive
- Vehicle:
- unchanged (no vehicle)
- Concentration / amount:
- 0.5 ml
- Day(s)/duration:
- 24 hour
- Route:
- epicutaneous, occlusive
- Vehicle:
- unchanged (no vehicle)
- Concentration / amount:
- 0.5 ml
- Day(s)/duration:
- 24 hour
- No. of animals per dose:
- 20 animals
- Details on study design:
- MAIN STUDY
A. INDUCTION EXPOSURE
- No. of exposures: No data available.
- Exposure period: 24 hour
- Test groups: 20
- Control group: No data available.
- Site: No data available.
- Frequency of applications: No data available.
- Duration: 24 hour
- Concentrations: 0.5 ml
B. CHALLENGE EXPOSURE
- No. of exposures: No data available.
- Day(s) of challenge: No data available.
- Exposure period: No data available.
- Test groups: 20
- Control group: No data available.
- Site: No data available.
- Concentrations: 0.5 ml
- Evaluation (hr after challenge): No data available.
OTHER: - Challenge controls:
- No data available.
- Positive control substance(s):
- not specified
- Statistics:
- No data available.
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- test chemical
- Dose level:
- 0.5 ml
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- no erythema or edema
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The skin sensitization potential of N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6) estimated by using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6 ) was predicted to be not sensitizing to the skin of female Hartley HsdPOC: DH guinea pig.
- Executive summary:
The skin sensitization potential of N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6) estimated by using OECD QSAR toolbox v 3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6 ) was predicted to be not sensitizing to the skin of female Hartley HsdPOC: DH guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" or "e" or "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and "u" )
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and "aa" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl AND Ether AND Sulfonamide
by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Ether AND Overlapping
groups AND Sulfonamide by Organic Functional groups (nested)
Domain
logical expression index: "c"
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 Aliphatic Oxygen, two aromatic
attach [-O-] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or
oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, two olefinic
attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfamide, aliphatic attach
[-SO2-N] AND Sulfonyl amide, aliphatic attach [-S(=O)N-] AND Sulfur,
nitrogen attach [-S-] by Organic functional groups (US EPA)
Domain
logical expression index: "d"
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 Aliphatic Oxygen, two aromatic
attach [-O-] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or
oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, two olefinic
attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfamide, aliphatic attach
[-SO2-N] AND Sulfonyl amide, aliphatic attach [-S(=O)N-] AND Sulfur,
nitrogen attach [-S-] by Organic functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic
Nitrogen, one aromatic attach [-N] OR Aliphatic Oxygen, two aromatic
attach [-O-] OR Aromatic Carbon [C] OR Miscellaneous sulfide (=S) or
oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, two olefinic
attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfamide, aliphatic attach
[-SO2-N] OR Sulfonyl amide, aliphatic attach [-S(=O)N-] OR Sulfur,
nitrogen attach [-S-] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Diarylether
OR Ether OR Sulfonic acid derivative by Organic functional groups,
Norbert Haider (checkmol) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2
>> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR Michael
addition OR Michael addition >> Quinone type compounds OR Michael
addition >> Quinone type compounds >> Quinone methides OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Radical OR Radical >> Radical mechanism via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> ROS formation after GSH depletion OR Radical >> ROS
formation after GSH depletion >> Quinone methides OR SN1 OR SN1 >>
Alkylation after metabolically formed carbenium ion species OR SN1 >>
Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines 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 >> Polycyclic Aromatic Hydrocarbon
Derivatives OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> Direct acylation involving
a leaving group OR SN2 >> Direct acylation involving a leaving group >>
Acyl Halides OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at
an activated carbon atom >> Quinoline Derivatives by DNA binding by
OASIS v.1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Hydroquinones OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR SN1 OR SN1
>> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic
tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium
Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine by DNA binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure by
Estrogen Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Azlactones and unsaturated lactone
derivatives OR Acylation >> Direct acylation involving a leaving group
>> N-Acylated heteroaromatic amines OR Acylation >> Direct acylation
involving a leaving group >> N-Acylsulfonamides OR Michael Addition OR
Michael Addition >> Michael addition on conjugated systems with electron
withdrawing group OR Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> alpha,beta-Carbonyl compounds
with polarized double bonds OR Michael Addition >> Polarised Alkenes OR
Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl
pyridines, pyrazines, pyrimidines or triazines by Protein binding by
OASIS v1.3
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Acylation
involving an activated (glucuronidated) sufonamide group OR Ac-SN2 >>
Acylation involving an activated (glucuronidated) sufonamide group >>
Arenesulphonamides OR AN2 OR AN2 >> Nucleophilic addition at polarized
N-functional double bond OR AN2 >> Nucleophilic addition at polarized
N-functional double bond >> Arenesulphonamides OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic
Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS
generation and direct attack of hydroxyl radical to the C8 position of
nucleoside base OR Radical mechanism >> 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 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 alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not categorized by US-EPA New
Chemical Categories
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkoxysilanes OR Benzotriazoles
(Acute toxicity) OR Substituted Triazines (Acute toxicity) OR
Substituted Triazines (Chronic toxicity) by US-EPA New Chemical
Categories
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND
Diarylether AND Ether AND Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Multi Cyclic Hydrocarbons by
rtER Expert System ver.1 - USEPA
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.346
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.05
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6 )has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction is based on in vivo experiments in guinea pig for target chemical N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6 )and its structurally similar read across substancesNicotinonitrile (100-54-9) andPyridine (110 -86 -1). The predicted data using the OECD QSAR toolbox have also been compared with the experimental data of read across .
The skin sensitization potential of N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6) estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6 ) was predicted to be not sensitizing to the skin of female Hartley HsdPOC: DH guinea pig.
Supported by experimental data conducted by Majka K (UNEP)(Med P ,1979) )on structurally similar read across substance Nicotinonitrile (100-54-9) in rabbit .The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance. Skin sensitizing test was conducted for Pyridine-3-carbonitrile in rabbit. Allergic effect was not observed. ThereforeNicotinonitrile (100-54-9)was considered to be non sensitizing to rabbit skin
It is further supported by an experimental study conducted by Reinhardt, C.F (Patty's Industrial Hygiene and Toxicology, 1981)on structurally similar read across substance N(2phenoxyphenyl)methanesulfonamide (110 -86 -1)on guinea pigs.The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance. Skin sensitizing potential of Pyridine (110 -86 -1) was evaluated in Guinea pig. According to the text Pyridine (110 -86 -1) was considered to be non sensitizing in Guinea pig.
Thus based on the above predictions on N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6) as well as its read across substances and applying weight of evidence, it can be concluded that N-(2-phenoxyphenyl)methanesulfonamide (51765-51-6) is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, N-(2-phenoxyphenyl) methanesulfonamide (51765-51-6)can be considered as not classified for skin sensitization effects.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above annotations with the criteria of CLP regulation, N-(2-phenoxyphenyl) methanesulfonamide (51765-51-6)can be considered as not classified for skin sensitization effects.
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