Registration Dossier
Registration Dossier
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 204-504-3 | CAS number: 121-89-1
- 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 3'-nitroacetophenone (121-89-1) was 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. 3'-nitroacetophenone (121-89-1) was predicted to be non sensitizing to the skin of male and female-Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-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:
- other: Prediction was done using OECD QSAR toolbox v3.3
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Remarks:
- data submitter is the owner of the prediction report
- Type of study:
- Draize 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): 3 nitro acetophenone
Molecular formula : C8H7NO3
Molecular weight: 165.147 g/mol
Smiles notation : c1(cc(ccc1)[N+](=O)[O])C(C)=O
InChl : 1S/C8H7NO3/c16(10)73248(57)9(11)12/h25H,1H3
Substance type: Organic
Physical state: Solid - Species:
- guinea pig
- Strain:
- Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- Details on test animal
TEST ANIMALS
- Source: No data
- Age at study initiation: No data
- Weight at study initiation: 350 g
- Housing: wire mesh cages in pairs of the same sex
- Diet (e.g. ad libitum): pelleted guinea pig diet, cabbage, hay.
- Water (e.g. ad libitum): water ad libitum - Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data
- Day(s)/duration:
- No data
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- Intradermal injection challenge concentration (ICC): 0.25 %
Topical application challenge concentration (ACC): 20 % - No. of animals per dose:
- 10 animals
Either 4 males and 6 females or visa versa - Details on study design:
- Details on study design
MAIN STUDY
A. INDUCTION EXPOSURE
- No. of exposures: 1
- Exposure period: 14 days
- Test groups: 1
- Control group: no data
- Site: intradermally and topically on the shaved flanks
- Frequency of applications: 2.5 times
- Duration: 24 hrs
- Concentrations: 0.1 ml
B. CHALLENGE EXPOSURE
- No. of exposures: 1
- Day(s) of challenge: 7 days
- Exposure period: 21 days
- Test groups:1
- Control group: no data
- Site: 4 sites (2 auxillary and 2
inguinal lymph nodes.)
- Concentrations: 0.1 ml
- Evaluation (hr after challenge): 24 hrs
OTHER: RECHALLENGE EXPOSURE
- No. of exposures:
- Day(s) of challenge: 14 days
- Exposure period: 35 days
- Test groups: 1
- Control group: no data
- Site: 4 sites (2 auxillary and 2
inguinal lymph nodes.)
- Concentrations: 0.1 ml
- Evaluation (hr after challenge): 24 hrs - Challenge controls:
- Yes
- Positive control substance(s):
- not specified
- Statistics:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- test chemical
- Dose level:
- 20 %
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- No sensitization reaction were observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Negative
- Conclusions:
- The skin sensitization potential of 3'-nitroacetophenone (121-89-1) was 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. 3'-nitroacetophenone (121-89-1) was predicted to be non sensitizing to the skin of male and female-Hartley guinea pig.
- Executive summary:
The skin sensitization potential of 3'-nitroacetophenone (121-89-1) was 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. 3'-nitroacetophenone (121-89-1) was predicted to be non sensitizing to the skin of male and female-Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode 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 (
not "k")
)
)
and "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and "w" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Neutral Organics by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Ketone AND Nitrobenzene
by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Ketone AND Nitrobenzene AND
Overlapping groups by Organic Functional groups (nested)
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 Aromatic Carbon
[C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Carbonyl, olefinic
attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitro, aromatic attach
[-NO2] AND Olefinic carbon [=CH- or =C<] by Organic functional groups
(US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonyl
compound AND Ketone AND Nitro compound by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
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 OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for
aldehydes >> Geminal Polyhaloalkane Derivatives OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Acridone, Thioxanthone,
Xanthone and Phenazine Derivatives OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide Side Chain OR
Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR
Radical >> Generation of ROS by glutathione depletion (indirect) OR
Radical >> Generation of ROS by glutathione depletion (indirect) >>
Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism by ROS
formation OR Radical >> Radical mechanism by ROS formation >> Acridone,
Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitro
Azoarenes OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation
(indirect) >> Quinones OR SN1 OR SN1 >> Carbenium ion formation OR SN1
>> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation >> Nitroarenes with
Other Active Groups OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitroarenes with
Other Active Groups OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation involving a leaving group
OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
after metabolic activation OR SN2 >> Acylation involving a leaving group
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2
>> Alkylation by epoxide metabolically formed after E2 reaction OR SN2
>> Alkylation by epoxide metabolically formed after E2 reaction >>
Monohaloalkanes OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Monohaloalkanes OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >>
Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening
SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> DNA
alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic
substitution after carbenium ion formation OR SN2 >> Nucleophilic
substitution after carbenium ion formation >> Monohaloalkanes OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3
carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >>
SN2 at sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon
Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, non cyclic structure OR Strong binder, OH group OR Weak binder,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Acyl
transfer via nucleophilic addition reaction OR Acylation >> Acyl
transfer via nucleophilic addition reaction >> Isocyanates,
Isothiocyanates OR Acylation >> Direct acylation involving a leaving
group OR Acylation >> Direct acylation involving a leaving group >>
Azlactones and unsaturated lactone derivatives OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides 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
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff
base formation >> Direct acting Schiff base formers OR Schiff base
formation >> Direct acting Schiff base formers >> 1,2-Dicarbonyls and
1,3-Dicarbonyls OR SN2 OR SN2 >> Nucleophilic substitution at sp3
carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
Alkyl halides OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
alpha-Activated haloalkanes OR SN2 >> Nucleophilic substitution on
benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc
carbon atom >> alpha-Activated benzyls 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 by Protein binding
by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Carbonyl, olefinic
attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitro, aromatic attach
[-NO2] AND Olefinic carbon [=CH- or =C<] by Organic functional groups
(US EPA)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Acetylenic Carbon [#C] OR
Acyclic carbonyl, two aromatic attach OR Carbonyl, non-cyclic, two
aromatic attach [-C(=O)-] OR Cyano, aliphatic attach [-C#N] OR Tertiary
Carbon by Organic functional groups (US EPA)
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.627
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.07
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, 3'-nitroacetophenone (121-89-1) has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction and studies are based on in vivo experiments in guinea for target chemical 3'-nitroacetophenone (121-89-1) and its structurally similar read across substances Acetophenone (98 -86-2) and 4-phenylbutan-2-one (2550-26-7). The predicted data using the OECD QSAR toolbox and DANISH QSAR have also been compared with the experimental data of read across.
The skin sensitization potential of 3'-nitroacetophenone (121-89-1) was 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, 3'-nitroacetophenone (121-89-1) was predicted to be non sensitizing to the skin of male and female-Hartley guinea pig.
In other prediction done by Danish QSAR (2017) , to evaluate the skin sensitization potentialof 3'-nitroacetophenone (121-89-1) .Using Battery algorithm model of Danish QSAR,Allergic Contact Dermatitis for 3'-nitroacetophenone estimated to be not sensitizing when applied to human and guinea pig skin.
This is further supported by experimental data conducted by D.W. SHARP (Toxicology,1978) )on structurally similar read across substance Acetophenone (98 -86-2) on male and female Hartley 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. Acetophenone (98 -86-2) was tested in modified Draize test with groups of 10 male and female Hartley guinea pigs. For induction treatment, 0.1 ml aliquots of the test substance at 2.5 times the injection challenge concentration (ICC) were administered on one occasion as 4 intradermal injections at 4 sites which overlied the 2 auxilary and 2 inguinal lymph nodes. After an induction time of 14 days, the challenge treatment consisted of an intradermal injection in one flank and topical application (uncovered) on the other flank with an application challenge concentration (ACC) of 20 %. Reactions were scored 24 hrs later. In the absence of sensitization reactions at first challenge, the induction and challenge procedures were repeated, but this time a confirmatory challenge with controls was included. At each challenge 4 previously untreated animals of the same sex and similar weight to the test animals were treated intradermally and topically on opposite flanks with 0.1 ml aliquots of test substance at the ICC and ACC, respectively.No sensitization reaction were observed,Acetophenone (98 -86-2) was assessed as non-sensitizing.
It is further supported by Opdyke, D. L. J.; Letizia, C.( Food and Chemical Toxicology ,1983)on structurally similar read across substance 4-phenylbutan-2-one (2550-26-7)on human.A maximization test was carried out on 35 human volunteers. The 4-phenylbutan-2-onewas tested at a concentration of 2% in petrolatum in 35 humans. 4-phenylbutan-2-one produced no sensitization reactions. Therefore 4-phenylbutan-2-one was considered to be non sensitizing in human .
Thus based on the above predictions on 3'-nitroacetophenone (121-89-1) as well as its read across substances and applying weight of evidence, it can be concluded that 3'-nitroacetophenoneis not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, 3'-nitroacetophenone (121-89-1) 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, 3'-nitroacetophenone (121-89-1) can be considered as not classified for skin sensitization effects.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
