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EC number: 204-494-0 | CAS number: 121-71-1
- 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 test substance 3-Acetylphenol is expected to show no acute toxicity effect by the oral route.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Prediction is done using QSAR Toolbox version 3.4
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- no
- Test type:
- standard acute method
- Specific details on test material used for the study:
- Name: 3-hydroxyacetophenone
Molecular Formula: C8H8O2
Molecular Weight: 136.149 g/mole
SMILES:CC(=O)c1cccc(O)c1 - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data availalbe
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- No data availalbe
- Doses:
- No data availalbe
- No. of animals per sex per dose:
- No data availalbe
- Control animals:
- not specified
- Details on study design:
- No data availalbe
- Statistics:
- No data availalbe
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 063.2 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data availalbe
- Clinical signs:
- other: No data availalbe
- Gross pathology:
- No data availalbe
- Other findings:
- No data availalbe
- Interpretation of results:
- other: not classified
- Conclusions:
- estimated LD50 was considered to be 3063.2 mg/kg bw when Sprague-Dawley male and female rats were treated with 3-hydroxyacetophenone orally
- Executive summary:
Acute oral toxicity was estimated using QSAR Toolbox 3.4 (2016) in Sprague-Dawley male and female rats by using3-hydroxyacetophenone orally. 50 % mortality was observed at 3063.2 mg/kg bw in treated rats. Therefore, estimated LD50 was considered to be 3063.2 mg/kg bw when Sprague-Dawley male and female rats were treated with 3-hydroxyacetophenone orally
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"
or "i" or "j" or "k" or "l") and("m"
and(not
"n")) ) and(("o"
or "p" or "q" or "r" or "s") and("t"
and(not
"u")) ) and(("v"
or "w" or "x" or "y" or "z") and("aa"
and(not
"ab")) ) and(("ac"
or "ad" or "ae" or "af" or "ag") and("ah"
and(not
"ai")) ) ) and("aj"
and(not
"ak")) ) and("al"
and(not
"am")) ) and("an"
and(not
"ao")) ) and("ap"
and(not
"aq")) ) and("ar"
and(not
"as")) ) and("at"
and "au") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Aryl AND Ketone AND Phenol by
Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Ketone AND Overlapping groups
AND Phenol by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND 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 Hydroxy, aromatic attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] 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 Hydroxy compound AND Ketone AND Phenol 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.1.4
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 >> Flavonoids OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> Hydroxamic Acids OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines 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 >> Michael-type conjugate addition to activated alkene
derivatives OR AN2 >> Michael-type conjugate addition to activated
alkene derivatives >> Alpha-Beta Conjugated Alkene Derivatives with
Geminal Electron-Withdrawing Groups OR AN2 >> Nucleophilic addition
reaction with cycloisomerization OR AN2 >> Nucleophilic addition
reaction with cycloisomerization >> Hydrazine Derivatives 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 AN2 >> Schiff base formation >> Polarized Haloalkene
Derivatives 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 after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Shiff base formation for aldehydes OR AN2 >> Shiff base formation for
aldehydes >> Haloalkane Derivatives with Labile Halogen OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation OR AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation >> Polarized Haloalkene
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 >> Amino Anthraquinones OR
Non-covalent interaction >> DNA intercalation >> Aminoacridine DNA
Intercalators OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring
Nitroaromatics OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Organic Azides OR Non-covalent interaction >> DNA
intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
Derivatives OR Non-covalent interaction >> DNA intercalation >> Quinones
and Trihydroxybenzenes OR Non-covalent interaction >> DNA intercalation
>> Triarylimidazole and Structurally Related DNA Intercalators OR
Non-specific OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases >> Specific Imine and Thione Derivatives 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 (indirect) or direct
radical attack on DNA OR Radical >> Radical mechanism by ROS formation
(indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
OR Radical >> Radical mechanism by ROS formation >> Five-Membered
Aromatic Nitroheterocycles OR Radical >> Radical mechanism by ROS
formation >> Organic Azides OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Acridone, Thioxanthone, Xanthone and Phenazine Derivatives
OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino
Anthraquinones OR Radical >> Radical mechanism via ROS formation
(indirect) >> Anthrones OR Radical >> Radical mechanism via ROS
formation (indirect) >> C-Nitroso Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) >> Conjugated Nitro Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Flavonoids OR Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Nitroaromatics OR Radical >> Radical mechanism via ROS
formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Hydrazine Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> N-Hydroxylamines OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes
with Other Active Groups OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrobiphenyls and Bridged Nitrobiphenyls OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> Polynitroarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >>
p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR Radical >> Radical mechanism via
ROS formation (indirect) >> Specific Imine and Thione Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Thiols OR
Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Haloalcohols OR Radical
>> ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1
OR SN1 >> Alkylation after metabolically formed carbenium ion species OR
SN1 >> Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR
SN1 >> Alkylation by carbenium ion formed OR SN1 >> Alkylation by
carbenium ion formed >> Diazoalkanes OR SN1 >> Nitrenium ion formation
OR SN1 >> Nitrenium ion formation >> Sulfonyl Azides OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> N-Nitroso Compounds OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters 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 metabolic nitrenium ion formation OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Amino Anthraquinones
OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
nitrene formation OR SN1 >> Nucleophilic attack after nitrene formation
>> Organic Azides OR SN1 >> Nucleophilic attack after nitrenium ion
formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >>
N-Hydroxylamines OR SN1 >> Nucleophilic attack after nitrenium ion
formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >>
Nucleophilic attack after nitrosonium cation formation OR SN1 >>
Nucleophilic attack after nitrosonium cation formation >> N-Nitroso
Compounds OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Conjugated Nitro Compounds OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitroaniline
Derivatives 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 >>
Nitrobiphenyls and Bridged Nitrobiphenyls OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Polynitroarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution
after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN1 >> Nucleophilic substitution on diazonium ion
OR SN1 >> Nucleophilic substitution on diazonium ion >> Specific Imine
and Thione Derivatives OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Hydroxamic Acids OR SN2 >> Acylation >> N-Hydroxylamines OR SN2 >>
Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >>
Haloalkane Derivatives with Labile Halogen 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 OR SN2 >> Alkylation >>
Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction >>
Haloalcohols 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 cyclization OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization >> Nitrogen and Sulfur Mustards 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 >> Polarized Haloalkene
Derivatives OR SN2 >> Alkylation, direct acting epoxides and related
after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives
with Labile Halogen OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Haloalkanes Containing Heteroatom 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 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Coumarins 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 >> Direct nucleophilic attack on diazonium
cation OR SN2 >> Direct nucleophilic attack on diazonium cation >>
Hydrazine Derivatives 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 >> Specific Acetate Esters 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 an activated carbon atom OR SN2 >> SN2 at an activated carbon
atom >> Quinoline Derivatives OR SN2 >> SN2 at sp3 and activated sp2
carbon atom OR SN2 >> SN2 at sp3 and activated sp2 carbon atom >>
Polarized Haloalkene Derivatives OR SN2 >> SN2 at sulfur atom OR SN2 >>
SN2 at sulfur atom >> Sulfonyl Halides 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.1.4
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Aryl AND Ketone AND Phenol by
Organic Functional groups
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as Ketone AND Overlapping groups
AND Phenol by Organic Functional groups (nested)
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND 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 Hydroxy, aromatic attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups
(US EPA)
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Aromatic compound AND Carbonyl
compound AND Hydroxy compound AND Ketone AND Phenol by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "m"
Referential
boundary:The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> Isocyanates and Isothiocyanates OR
Acylation >> Isocyanates and Isothiocyanates >> Isothiocyanates OR
Acylation >> P450 Mediated Activation to Acyl Halides OR Acylation >>
P450 Mediated Activation to Acyl Halides >> 1,1-Dihaloalkanes OR
Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates
OR Acylation >> P450 Mediated Activation to Isocyanates or
Isothiocyanates >> Benzylamines-Acylation OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Formamides OR Acylation
>> P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Thiazolidinediones OR Michael addition OR Michael addition >> P450
Mediated Activation of Heterocyclic Ring Systems OR Michael addition >>
P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Thiophenes-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 >> 5-alkoxyindoles OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols 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 >> Methylenedioxyphenyl OR Michael addition >>
P450 Mediated Activation to Quinones and Quinone-type Chemicals >>
Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael
addition OR Michael addition >> Polarised Alkenes-Michael addition OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated amides OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated esters OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones
OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael
addition >> Quinones and Quinone-type Chemicals >> Quinone-imines OR
Michael addition >> Quinones and Quinone-type Chemicals >> Quinones OR
Schiff base formers OR Schiff base formers >> Chemicals Activated by
P450 to Glyoxal OR Schiff base formers >> Chemicals Activated by P450
to Glyoxal >> Ethanolamines (including morpholine) OR Schiff base
formers >> Chemicals Activated by P450 to Glyoxal >> Ethylenediamines
(including piperazine) OR Schiff base formers >> Chemicals Activated by
P450 to Mono-aldehydes OR Schiff base formers >> Chemicals Activated by
P450 to Mono-aldehydes >> Benzylamines-Schiff base OR Schiff base
formers >> Chemicals Activated by P450 to Mono-aldehydes >> Thiazoles OR
Schiff base formers >> Direct Acting Schiff Base Formers OR Schiff base
formers >> Direct Acting Schiff Base Formers >> Alpha-beta-dicarbonyl OR
Schiff base formers >> Direct Acting Schiff Base Formers >> Mono
aldehydes OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium
Ion Formation >> Allyl benzenes OR SN1 >> Carbenium Ion Formation >>
Diazoalkanes OR SN1 >> Carbenium Ion Formation >> Hydrazine OR SN1 >>
Carbenium Ion Formation >> N-Nitroso (alkylation) OR SN1 >> Carbenium
Ion Formation >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-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 >> Aromatic N-hydroxylamines OR SN1 >> Nitrenium Ion
formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >>
Aromatic nitroso OR SN1 >> Nitrenium Ion formation >> Aromatic
phenylureas OR SN1 >> Nitrenium Ion formation >> Primary (unsaturated)
heterocyclic amine OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR
SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >>
Nitrenium Ion formation >> Unsaturated heterocyclic azo OR SN1 >>
Nitrenium Ion formation >> Unsaturated heterocyclic nitro OR SN2 OR SN2
>> Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides
and related >> Aziridines OR SN2 >> Direct Acting Epoxides and related
>> Epoxides OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium
Ion Formation >> Mustards OR SN2 >> Epoxidation of Aliphatic Alkenes OR
SN2 >> Epoxidation of Aliphatic Alkenes >> Halogenated polarised alkenes
OR SN2 >> Epoxidation of Aliphatic Alkenes >> Phenoxy polarised alkenes
OR SN2 >> Nitrosation-SN2 OR SN2 >> Nitrosation-SN2 >> Nitroso-SN2 OR
SN2 >> P450 Mediated Epoxidation OR SN2 >> P450 Mediated Epoxidation >>
Coumarins OR SN2 >> P450 Mediated Epoxidation >> Thiophenes-SN2 OR SN2
>> Ring opening SN2 Reaction OR SN2 >> Ring opening SN2 Reaction >>
Lactones OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3
Carbon atom >> Aliphatic halides OR SN2 >> SN2 at an sp3 Carbon atom >>
Phosphonic esters by DNA binding by OECD
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "p"
Referential
boundary:The
target chemical should be classified as Aryl AND Ketone AND Phenol by
Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Ketone AND Overlapping groups
AND Phenol by Organic Functional groups (nested)
Domain
logical expression index: "r"
Referential
boundary:The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND 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 Hydroxy, aromatic attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups
(US EPA)
Domain
logical expression index: "s"
Referential
boundary:The
target chemical should be classified as Aromatic compound AND Carbonyl
compound AND Hydroxy compound AND Ketone AND Phenol by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "t"
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 Phenols by Protein binding by OASIS
v1.4
Domain
logical expression index: "u"
Referential
boundary:The
target chemical should be classified as Acylation OR Acylation >>
(Tio)carbamoylation of protein nucleophiles OR Acylation >>
(Tio)carbamoylation of protein nucleophiles >> Isothiocyanates,
Isocyanates 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)
ester group OR Acylation >> Acylation involving an activated
(glucuronidated) ester group >> Arenecarboxylic Acid Esters 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 >> (Thio)Acetates OR Acylation >> Direct acylation
involving a leaving group >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Acylation >> Direct acylation involving a leaving group >>
Anhydrides (sulphur analogues of anhydrides) OR Acylation >> Direct
acylation involving a leaving group >> Azlactones and unsaturated
lactone derivatives OR Acylation >> Direct acylation involving a
leaving group >> Carbamates OR Acylation >> Direct acylation involving
a leaving group >> Carboxylic Acid Amides OR Acylation >> Direct
acylation involving a leaving group >> N-Carbonylsulfonamides OR
Acylation >> Direct acylation involving a leaving group >> Sulphonyl
halides or cyanides OR Acylation >> Ester aminolysis OR Acylation >>
Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >>
Dithiocarbamates OR Acylation >> Ester aminolysis >> Dithioesters OR
Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester
aminolysis or thiolysis >> Activated aryl esters OR Acylation >> Ester
aminolysis or thiolysis >> Carbamates OR Acylation >> Ring opening
acylation OR Acylation >> Ring opening acylation >> Active cyclic agents
OR Acylation >> Ring opening acylation >> beta-Lactams OR AN2 >>
Michael addition to activated double bonds OR AN2 >> Michael addition to
activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related
Compounds OR AN2 >> Michael addition to activated double bonds in
heterocyclic ring systems OR AN2 >> Michael addition to activated double
bonds in heterocyclic ring systems >> Pyrazolone and Pyrazolidine
Derivatives OR AN2 >> Michael addition to alpha, beta-unsaturated acids
and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids
and esters >> alpha,beta-Unsaturated Carboxylic Acids and Esters OR AN2
>> Michael type addition to activated double bond of pyrimidine bases OR
AN2 >> Michael type addition to activated double bond of pyrimidine
bases >> Pyrimidines and Purines OR AN2 >> Michael-type addition to
activated double bonds in vinyl pyridines OR AN2 >> Michael-type
addition to activated double bonds in vinyl pyridines >> Ethenyl
Pyridines OR AN2 >> Michael-type addition to quinoid structures >>
Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid
structures >> Gallic Acid Esters OR AN2 >> Michael-type addition to
quinoid structures >> Hydroxylated Phenols OR AN2 >> Michael-type
addition to quinoid structures >> N-Substituted Aromatic Amines OR AN2
>> Michael-type addition to quinoid structures >> Quinoneimine OR AN2
>> Michael-type addition to quinoid structures >> Substituted Anilines
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 AN2 >> Schiff base formation with
carbonyl compounds (AN2) OR AN2 >> Schiff base formation with carbonyl
compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives OR AN2 >>
Schiff base formation with carbonyl group of pyrimidine and purine bases
OR AN2 >> Schiff base formation with carbonyl group of pyrimidine and
purine bases >> Pyrimidines and Purines OR AN2 >> Thiocarbamoylation of
protein nucleophiles OR AN2 >> Thiocarbamoylation of protein
nucleophiles >> Isothiocyanates OR AR OR AR >> Radical-type addition to
imino tautomer of aminoacridines OR AR >> Radical-type addition to
imino tautomer of aminoacridines >> Benzoquinoline and Аcridine
derivatives OR Ionic interaction OR Ionic interaction >> Electrostatic
interaction of tetraalkylamonium ion with protein carboxylates OR Ionic
interaction >> Electrostatic interaction of tetraalkylamonium ion with
protein carboxylates >> Tetraalkylammonium ions OR Michael addition OR
Michael addition >> Michae addition on quinoide type compounds OR
Michael addition >> Michae addition on quinoide type compounds >>
Quinone methide(s)/imines; Quinoide oxime structure; Nitroquinones,
Naphthoquinone(s)/imines OR Michael addition >> Michael addition on
alpha,beta-Unsaturated carbonyl compounds OR Michael addition >> Michael
addition on alpha,beta-Unsaturated carbonyl compounds >>
alpha,beta-Aldehydes OR Michael addition >> Michael addition on
conjugated systems with electron withdrawing group OR Michael addition
>> Michael addition on conjugated systems with electron withdrawing
group >> Activated electrophilic ethenylarenes OR Michael addition >>
Michael addition on conjugated systems with electron withdrawing group
>> alpha,beta-Carbonyl compounds with polarized double bonds OR Michael
addition >> Michael addition on conjugated systems with electron
withdrawing group >> Conjugated systems with electron withdrawing groups
OR Michael addition >> Michael addition on conjugated systems with
electron withdrawing group >> Cyanoalkenes OR Michael addition >>
Michael addition on conjugated systems with electron withdrawing group
>> Nitroalkenes OR Michael addition >> Michael addition on polarised
Alkenes OR Michael addition >> Michael addition on polarised Alkenes >>
Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines or
triazines OR Michael addition >> Michael addition on polarised Alkenes
>> Polarised Alkenes - sulfonates OR Michael addition >> Michael
addition on polarised Alkenes >> Polarised Alkenes - sulfones OR No
alert found OR Nucleophilic addition OR Nucleophilic addition >>
Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Ketones OR Nucleophilic
addition >> Nucleophilic addition reaction at polarized N-functional
double bond OR Nucleophilic addition >> Nucleophilic addition reaction
at polarized N-functional double bond >> C-Nitroso compounds OR Radical
reactions OR Radical reactions >> Free radical formation OR Radical
reactions >> Free radical formation >> Organic peroxy compounds 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 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 Schiff base formation >> Schiff
base formation with carbonyl compounds OR Schiff base formation >>
Schiff base formation with carbonyl compounds >> Aldehydes OR Schiff
base formation >> Schiff base formation with carbonyl compounds >>
Aromatic carbonyl compounds OR Schiff base formation >> Schiff base on
pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base
on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones 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 SN1 OR SN1 >> DNA and protein alkylation via the formation of
alkyldiazonium ion OR SN1 >> DNA and protein alkylation via the
formation of alkyldiazonium ion >> N-Nitrosoamine Derivatives OR SN1 >>
Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR SN1
>> Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations >>
Mercury compounds OR SN2 OR SN2 >> DNA and protein alkylation via the
formation of alkyldiazonium ion OR SN2 >> DNA and protein alkylation via
the formation of alkyldiazonium ion >> N-Nitrosoamine Derivatives OR
SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >>
Interchange reaction with sulphur containing compounds >> Thiols and
disulfide compounds OR SN2 >> Nucleophilic substitution at a Nitrogen
atom OR SN2 >> Nucleophilic substitution at a Nitrogen atom >> N-Nitroso
compounds 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 at sp3 carbon atom >>
N-Nitroso compounds OR SN2 >> Nucleophilic substitution at sp3 carbon
atom >> Phosphonates OR SN2 >> Nucleophilic substitution at the central
carbon atom of N-nitroso compounds OR SN2 >> Nucleophilic substitution
at the central carbon atom of N-nitroso compounds >> N-Nitroso_compounds
OR SN2 >> Nucleophilic substitution on benzilyc carbon atom OR SN2 >>
Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated
benzyls OR SN2 >> Protein and/or DNA alkylation OR SN2 >> Protein
and/or DNA alkylation >> Dialkyl Alkylphosphonates OR SN2 >> Protein
azidation via an SN2-like reaction OR SN2 >> Protein azidation via an
SN2-like reaction >> Organic sulfonyl azides OR SN2 >> Ring opening
nucleophilic substitution involving arene oxide derivatives and proteins
OR SN2 >> Ring opening nucleophilic substitution involving arene oxide
derivatives and proteins >> Benzoquinoline and Аcridine derivatives OR
SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >>
Epoxides, Aziridines and Sulfuranes OR SN2 >> Ring opening SN2 reaction
>> Mustard compounds OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2
>> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and
thioesters OR SN2 >> SN2 reaction at a sulfur atom OR SN2 >> SN2
reaction at a sulfur atom >> Thiocyanates 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 SNAr >> Nucleophilic substitution on activated Csp2-atoms in
quinolines OR SNAr >> Nucleophilic substitution on activated Csp2-atoms
in quinolines >> Benzoquinoline and Аcridine derivatives OR SNVinyl OR
SNVinyl >> SNVinyl at a vinylic (sp2) carbon atom OR SNVinyl >> SNVinyl
at a vinylic (sp2) carbon atom >> Vinyl type compounds with electron
withdrawing groups 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: "v"
Referential
boundary:The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "w"
Referential
boundary:The
target chemical should be classified as Aryl AND Ketone AND Phenol by
Organic Functional groups
Domain
logical expression index: "x"
Referential
boundary:The
target chemical should be classified as Ketone AND Overlapping groups
AND Phenol by Organic Functional groups (nested)
Domain
logical expression index: "y"
Referential
boundary:The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND 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 Hydroxy, aromatic attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups
(US EPA)
Domain
logical expression index: "z"
Referential
boundary:The
target chemical should be classified as Aromatic compound AND Carbonyl
compound AND Hydroxy compound AND Ketone AND Phenol by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "aa"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "ab"
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 >> Acetates OR Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving
group >> Anhydrides OR Acylation >> Direct Acylation Involving a Leaving
group >> Sulphonyl halides OR Acylation >> Isocyanates and Related
Chemicals OR Acylation >> Isocyanates and Related Chemicals >>
Isothiocyanates OR Acylation >> Isocyanates and Related Chemicals >>
Thiocyanates-Acylation OR Acylation >> Ring Opening Acylation OR
Acylation >> Ring Opening Acylation >> alpha-Lactams OR Acylation >>
Ring Opening Acylation >> beta-Lactones-Acylation OR Michael addition OR
Michael addition >> Polarised Alkenes OR Michael addition >> Polarised
Alkenes >> Polarised alkene - aldehydes OR Michael addition >> Polarised
Alkenes >> Polarised alkene - amides OR Michael addition >> Polarised
Alkenes >> Polarised alkene - cyano OR Michael addition >> Polarised
Alkenes >> Polarised alkene - esters OR Michael addition >> Polarised
Alkenes >> Polarised alkene - ketones OR Michael addition >> Polarised
Alkenes >> Polarised alkene - nitro OR Michael addition >> Polarised
Alkenes >> Polarised alkene - pyridines OR Michael addition >> Polarised
Alkenes >> Polarised alkene - sulfonate OR Michael addition >> Quinones
and Quinone-type Chemicals OR Michael addition >> Quinones and
Quinone-type Chemicals >> Benzoquinones OR Michael addition >> Quinones
and Quinone-type Chemicals >> Pyranones (and related nitrogen chemicals)
OR Michael addition >> Quinones and Quinone-type Chemicals >>
Quinone-diimine OR Michael addition >> Quinones and Quinone-type
Chemicals >> Quinone-imine OR Schiff Base Formers OR Schiff Base Formers
>> Direct Acting Schiff Base Formers OR Schiff Base Formers >> Direct
Acting Schiff Base Formers >> 1-2-Dicarbonyls OR Schiff Base Formers >>
Direct Acting Schiff Base Formers >> 1-3-Dicarbonyls OR Schiff Base
Formers >> Direct Acting Schiff Base Formers >> Mono-carbonyls OR SN2 OR
SN2 >> Epoxides and Related Chemicals OR SN2 >> Epoxides and Related
Chemicals >> Epoxides OR SN2 >> Ring Opening SN2 Reaction OR SN2 >> Ring
Opening SN2 Reaction >> beta-Lactones-SN2 OR SN2 >> SN2 reaction at a
sp2 carbon atom OR SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised
alkenes with a halogen leaving group OR SN2 >> SN2 reaction at a sulphur
atom OR SN2 >> SN2 reaction at a sulphur atom >> Disulfides OR SN2 >>
SN2 reaction at a sulphur atom >> Thiocyanates-SN2 OR SN2 >> SN2
reaction at a sulphur atom >> Thiols OR SN2 >> SN2 reaction at sp3
carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo OR
SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides OR SN2 >> SN2
reaction at sp3 carbon atom >> Allyl acetates and related chemicals OR
SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Haloalkenes (and related
cyano, sulfate and sulfonate subs. chem.) OR SN2 >> SN2 reaction at sp3
carbon atom >> alpha-Halobenzyls (and related cyano, sulfate and
sulphonate subs. chem.) OR SN2 >> SN2 reaction at sp3 carbon atom >>
alpha-Halocarbonyls OR SN2 >> SN2 reaction at sp3 carbon atom >>
beta-Halo ethers OR SN2 >> SN2 reaction at sp3 carbon atom >>
Phosphonates OR SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates OR
SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >>
Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein
binding by OECD
Domain
logical expression index: "ac"
Referential
boundary:The
target chemical should be classified as Phenols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "ad"
Referential
boundary:The
target chemical should be classified as Aryl AND Ketone AND Phenol by
Organic Functional groups
Domain
logical expression index: "ae"
Referential
boundary:The
target chemical should be classified as Ketone AND Overlapping groups
AND Phenol by Organic Functional groups (nested)
Domain
logical expression index: "af"
Referential
boundary:The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND 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 Hydroxy, aromatic attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups
(US EPA)
Domain
logical expression index: "ag"
Referential
boundary:The
target chemical should be classified as Aromatic compound AND Carbonyl
compound AND Hydroxy compound AND Ketone AND Phenol by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "ah"
Referential
boundary:The
target chemical should be classified as Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "ai"
Referential
boundary:The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, MW>500 OR Non binder, non cyclic structure OR Non binder,
without OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH
group OR Very strong binder, OH group OR Weak binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "aj"
Referential
boundary:The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "ak"
Referential
boundary:The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "al"
Referential
boundary:The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "am"
Referential
boundary:The
target chemical should be classified as Chlorphentermine
(Hepatotoxicity) Alert OR p-Alkylphenols (Hepatotoxicity) Rank A OR
Phenols (Mucous membrane irritation) Rank C OR Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "an"
Referential
boundary:The
target chemical should be classified as Not possible to classify
according to these rules by Keratinocyte gene expression
Domain
logical expression index: "ao"
Referential
boundary:The
target chemical should be classified as Low gene expression OR Low gene
expression >> Vaniline derivatives by Keratinocyte gene expression
Domain
logical expression index: "ap"
Referential
boundary:The
target chemical should be classified as No alert found by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "aq"
Referential
boundary:The
target chemical should be classified as Simple aldehyde by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "ar"
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: "as"
Referential
boundary:The
target chemical should be classified as Arylethanamine-like derivatives
(11a) OR Known precedent reproductive and developmental toxic potential
by DART scheme v.1.0
Domain
logical expression index: "at"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.0223
Domain
logical expression index: "au"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.24
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 063.2 mg/kg bw
- Quality of whole database:
- The data is K2 level and from QSAR Toolbox 3.4 (2016)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
Based on the data available for target 3-Acetylphenol (CAS no 121-71-1) and it’s read acrossPara-Hydroxybenzoic Acid(CAS no 99-96-7) for acute oral toxicity is summarized below
Based on the prediction done by using QSAR Toolbox 3.4 (2016), acute oral toxicity was estimated in Sprague-Dawley male and female rats by using3-hydroxyacetophenone orally. 50 % mortality was observed at 3063.2 mg/kg bw in treated rats. Therefore, estimated LD50 was considered to be 3063.2 mg/kg bw whenSprague-Dawley male and female rats were treated with3-hydroxyacetophenone orally.
In a study conducted by Schafer et al (1985), acute oral toxicity was evaluated in deer Peromyscus maniculatus) mice by using 3-Acetylphenol orally by gavage using water, corn oil, or 1.0% carbopol as carriers, followed by 3-days of observations for mortality. Approximate Lethal Dose was observed between 470-1600 mg/kg bw. ALD (Approximate Lethal Dose) represented a range-finding modification of the Deichman and LeBlanc (1943) and not the LD50 determination. Using this single animal per level method, each succeeding treatment was 50% higher than the preceding level and continued until mortality occurred and No 50 % mortality was observed in treated mice at 1600 mg/kg bw. Therefore, no LD50 was considered to be 1600 mg/kg bw when deer (Peromyscus maniculatus) mice treated with 3-Acetylphenol orally by gavage.
In a study conducted by Monsanto Company (1992) for read across, acute oral single dose toxicity was evaluated in Sprague Dawley male and female rats by using Para-Hydroxybenzoic Acid; CP 4915 in the concentration of 5000 mg/kg bw orally by gavage in deionized water and observed for 14 days. No effect on survival and body weight of treated male and female rats were observed at 5000 mg/kg bw. Piloeraction and hypo- activity were observed in each for two rats; one rat displayed both signs. Seven of the ten rats on study appeared normal for the entire observation period. One-half of the rats bad mild to moderate multifocal red foci on their Kidneys at the terminal post-mort were observed This was bilateral in all eases and vas the on1y finding noted. The remaining five rats had no visible abnormalities. Therefore, LD50 was considered to be >5000 mg/kg bw when Sprague Dawley male and female rats were treated with Para-Hydroxybenzoic Acid; CP 4915 orally by gavage in deionized water.
Thought, the LD50 value for target3-Acetylphenol (CAS no 121-71-1)is from prediction and LD0 is considered as 1600 mg/kg bw. The read across which is 60-70% similar (Para-Hydroxybenzoic Acid) were also having LD50 > 5000 mg/kg bw.
Thus, based on weight of evidence fortarget 3-Acetylphenol (CAS no 121-71-1) and it’s read acrossPara-Hydroxybenzoic Acid(CAS no 99-96-7) is likely o be non hazardous by oral route of exposure as per the criteria of CLP regulation.
Justification for selection of acute toxicity – oral endpoint
estimated LD50 was considered to be 3063.2 mg/kg bw when Sprague-Dawley male and female rats were treated with 3-hydroxyacetophenone orally.
Justification for classification or non-classification
Based on weight of evidence fortarget 3-Acetylphenol (CAS no 121-71-1) and it’s read acrossPara-Hydroxybenzoic Acid (CAS no 99-96-7) is likely to be non hazardous by oral route of exposure as per the criteria of CLP regulation.
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