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EC number: 207-300-2 | CAS number: 460-00-4
- 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 chemical is not likely to be a oral toxicant upon repeated oral exposure.
Key value for chemical safety assessment
Repeated dose toxicity: via oral route - systemic effects
Link to relevant study records
- Endpoint:
- chronic 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
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- no
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 1-Bromo-4-fluorobenzene
- Molecular formula: C6 H4 Br F
- Molecular weight: 175.0g/mol
- Smiles notation: c1(ccc(Br)cc1)F
- InChI: 1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
- Substance type: Organic
- Physical state: Liquid - Species:
- rat
- Strain:
- Fischer 344
- Details on species / strain selection:
- not specified
- Sex:
- male/female
- Route of administration:
- oral: gavage
- Details on route of administration:
- no data
- Vehicle:
- not specified
- Details on oral exposure:
- no data
- Analytical verification of doses or concentrations:
- not specified
- Duration of treatment / exposure:
- no data
- Frequency of treatment:
- no data
- Remarks:
- no data
- No. of animals per sex per dose:
- no data
- Control animals:
- not specified
- Clinical signs:
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Gross pathological findings:
- not specified
- Neuropathological findings:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Dose descriptor:
- NOAEL
- Effect level:
- 223.306 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No significant alterations were noted at the mentioned dose level
- Critical effects observed:
- no
- Conclusions:
- The No Observed Adverse Effect level (NOAEL) for 1-bromo-4-fluorobenzene is 223.305557251 mg/kg bw/day.
- Executive summary:
Repeated dose oral toxicity was predicted for 1-bromo-4-fluorobenzene. The study assumed the use of Ficher 344 male and female rats in the chronic study period and gavage route of dosing. The No Observed Adverse Effect level (NOAEL) for the test compound 1-bromo-4-fluorobenzene is 223.305557251 mg/kg bw/day.
Reference
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
Estimation method: Takes average value from the 6 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"
and(not
"ad")) ) and
"ae") and("af"
and(not
"ag")) ) and("ah"
and "ai") )
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 Aryl halide by Organic
Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Aryl halide AND Overlapping
groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Aromatic Carbon [C] AND Bromine,
aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Fluorine,
aromatic attach [-F] AND Fluorine, olefinic attach [-F] 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 Aryl
bromide AND Aryl fluoride AND Aryl halide AND Halogen derivative 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 >> Quinone methides 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 >>
Schiff base formation OR AN2 >> Schiff base formation >> Dicarbonyl
compounds OR AN2 >> Schiff base formation >> Halofuranones 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 >> Schiff base
formation by aldehyde formed after metabolic activation >> N-methylol
derivatives 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 >>
Haloalkenes with Electron-Withdrawing Groups 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
>> 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 >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR Non-covalent interaction >> DNA
intercalation >> Quinolone Derivatives OR Non-covalent interaction >>
DNA intercalation >> Quinones and Trihydroxybenzenes 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 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) >> 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) >> Diazenes and Azoxyalkanes 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) >> 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 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 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 and Naphthalenediimide Derivatives OR SN1 >> Alkylation by
carbenium ion formed OR SN1 >> Alkylation by carbenium ion formed >>
Diazoalkanes OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion
formation >> Alpha-Haloethers OR SN1 >> Direct nucleophilic attack on
diazonium cation (DNA alkylation) OR SN1 >> Direct nucleophilic attack
on diazonium cation (DNA alkylation) >> Diazenes and Azoxyalkanes 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 >>
Pyrrolizidine Derivatives 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 >>
Fused-Ring Primary Aromatic Amines 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 >> p-Substituted Mononitrobenzenes
OR SN1 >> Nucleophilic substitution after carbenium ion formation OR SN1
>> Nucleophilic substitution after carbenium ion formation >>
Monohaloalkanes 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 SN1 >> SN1 reaction at nitrogen-atom bound to
a good leaving group or on nitrenium ion OR SN1 >> SN1 reaction at
nitrogen-atom bound to a good leaving group or on nitrenium ion >>
N-Acyloxy(Alkoxy) Arenamides OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Hydroxamic Acids OR SN2 >> Acylation >> N-Hydroxylamines 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 by epoxide metabolically formed
after E2 reaction >> Monohaloalkanes 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 >>
Haloalkenes with Electron-Withdrawing Groups 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 >> 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 >> 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
>> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR
SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes 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 >> Halofuranones 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 sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers 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 OR SN2 >> SN2 reaction at
nitrogen-atom bound to a good leaving group OR SN2 >> SN2 reaction at
nitrogen-atom bound to a good leaving group >> N-Acetoxyamines OR SN2 >>
SN2 reaction at nitrogen-atom bound to a good leaving group or nitrenium
ion OR SN2 >> SN2 reaction at nitrogen-atom bound to a good leaving
group or nitrenium ion >> N-Acyloxy(Alkoxy) Arenamides by DNA binding by
OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as Neutral Organics by US-EPA New
Chemical Categories
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Aryl AND Aryl halide by Organic
Functional groups ONLY
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as Aryl halide AND Overlapping
groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Aromatic Carbon [C] AND Bromine,
aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Fluorine,
aromatic attach [-F] AND Fluorine, olefinic attach [-F] AND Olefinic
carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Aromatic compound AND Aryl
bromide AND Aryl fluoride AND Aryl halide AND Halogen derivative 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 >> Isocyanates 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 >> Formamides
OR Acylation >> P450 Mediated Activation to Isocyanates or
Isothiocyanates >> Sulfonylureas OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Thioureas 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 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
Mono-aldehydes OR Schiff base formers >> Chemicals Activated by P450 to
Mono-aldehydes >> N-methylol derivates 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 SN1 OR
SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >>
Allyl benzenes OR SN1 >> Carbenium Ion Formation >> Alpha halo ethers
(including alpha halo thioethers) OR SN1 >> Carbenium Ion Formation >>
Diazoalkanes 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
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
(unsaturated) heterocyclic 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 SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic nitroso OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic phenylureas OR SN2 OR SN2 >> Direct Acting Epoxides and
related OR SN2 >> Direct Acting Epoxides and related >> Aziridines OR
SN2 >> Direct Acting Epoxides and related >> Sulfuranes OR SN2 >>
Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >>
1,2-Dihaloalkanes 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 >> P450
Mediated Sulfoxidation OR SN2 >> P450 Mediated Sulfoxidation >>
Thioureas-SN2 OR SN2 >> SN2 at a Nitrogen atom OR SN2 >> SN2 at a
Nitrogen atom >> N-acyloxy-N-alkoxyamides 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 >> Alkyl carbamates OR SN2 >> SN2 at an sp3
Carbon atom >> Phosphates OR SN2 >> SN2 at an sp3 Carbon atom >>
Phosphonates OR SN2 >> SN2 at an sp3 Carbon atom >> Phosphonic esters OR
SN2 >> SN2 at an sp3 Carbon atom >> Sulfonates by DNA binding by OECD
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as Neutral Organics by US-EPA New
Chemical Categories
Domain
logical expression index: "p"
Referential
boundary:The
target chemical should be classified as Aryl AND Aryl halide by Organic
Functional groups ONLY
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Aryl halide AND Overlapping
groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "r"
Referential
boundary:The
target chemical should be classified as Aromatic Carbon [C] AND Bromine,
aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Fluorine,
aromatic attach [-F] AND Fluorine, olefinic attach [-F] AND Olefinic
carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "s"
Referential
boundary:The
target chemical should be classified as Aromatic compound AND Aryl
bromide AND Aryl fluoride AND Aryl halide AND Halogen derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "t"
Referential
boundary:The
target chemical should be classified as No alert found 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)
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)Acyl and (thio)carbamoyl
halides and cyanides 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-Carbonyl heteroaryl amines OR Acylation >> Direct
acylation involving a leaving group >> N-Carbonylsulfonamides OR
Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides
OR Acylation >> Ester aminolysis >> Dithiocarbamates 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 OR AN2 >>
Direct carbamoylation of protein amines OR AN2 >> Direct carbamoylation
of protein amines >> Isocyanates and Diisocyanates 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 nucleophilic
addition and Schiff base formation OR AN2 >> Michael type nucleophilic
addition and Schiff base formation >> Halogenated Vicinal Hydrocarbons
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 OR AN2 >> Michael-type addition to quinoid
structures >> Carboxylic Acid Amides 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 >> Michael-type addition to quinoid structures >> Substituted
Phenols 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 alpha, beta
- unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta - unsaturated carbonyl compounds >> Propargyl Alcohol
derivatives 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 >> Substituted guanidines OR Ionic interaction >>
Substituted guanidines >> Guanidines 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 >> Lactones OR
Michael addition >> Michael addition on azoxy compounds OR Michael
addition >> Michael addition on azoxy compounds >> Azoxy compounds 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 conjugated systems with electron
withdrawing group >> Nitrosoalkenes OR Michael addition >> Michael
addition on conjugated systems with electron withdrawing group >>
N-Sulfonylazomethynes OR Michael addition >> Michael addition on
polarised Alkenes OR Michael addition >> Michael addition on polarised
Alkenes >> alpha,beta-Unsaturated oximes OR Michael addition >> Michael
addition on polarised Alkenes >> Polarised Alkene - alkenyl pyridines,
pyrazines, pyrimidines or triazines OR Michael addition >> Michael type
addition on quinone type chemicals OR Michael addition >> Michael type
addition on quinone type chemicals >> Pyranones, Pyridones (and related
nitrogen chemicals) OR Nucleophilic addition OR Nucleophilic addition
>> Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Azomethyme type compounds 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 >> 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 >> 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 >>
Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR SN1
>> Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations >>
Mercury compounds OR SN2 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 a Nitrogen atom >> N-Oxicarbonyl amides,
N-Acyloxy-N-alkoxyamides OR SN2 >> Nucleophilic substitution at sp3
carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
(Thio)Phosphates 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 sp3 carbon atom >> Sulfonates 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 >> Nucleophilic type
substitution together with ring-opening of an episulfonium ion
intermediate OR SN2 >> Nucleophilic type substitution together with
ring-opening of an episulfonium ion intermediate >> Halogenated Vicinal
Hydrocarbons OR SN2 >> Protein and/or DNA alkylation OR SN2 >> Protein
and/or DNA alkylation >> Dialkyl Alkylphosphonates 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 sp3 carbon atom
>> alpha- or beta-Halo ether OR SN2 >> SN2 reaction at a sulfur atom OR
SN2 >> SN2 reaction at a sulfur atom >> Isothiazolidin-3-ones (sulphur)
and Isothiazolone derivatives OR SN2 >> SN2 reaction at a sulfur atom
>> Thiocyanates OR SN2 Ionic OR SN2 Ionic >> Nucleophilic substitution
at protein disulfide bonds involving O-nucleophiles OR SN2 Ionic >>
Nucleophilic substitution at protein disulfide bonds involving
O-nucleophiles >> Arenesulfinic acids 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 aromatic substitution on activated halogen, cyano,
isocyano, sulfo, sulfonyl groups, etc. OR SNAr >> Nucleophilic aromatic
substitution on activated halogen, cyano, isocyano, sulfo, sulfonyl
groups, etc. >> Halogenated five membered aromatic 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 Neutral Organics by US-EPA New
Chemical Categories
Domain
logical expression index: "w"
Referential
boundary:The
target chemical should be classified as Aryl AND Aryl halide by Organic
Functional groups ONLY
Domain
logical expression index: "x"
Referential
boundary:The
target chemical should be classified as Aryl halide AND Overlapping
groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "y"
Referential
boundary:The
target chemical should be classified as Aromatic Carbon [C] AND Bromine,
aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Fluorine,
aromatic attach [-F] AND Fluorine, olefinic attach [-F] AND Olefinic
carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "z"
Referential
boundary:The
target chemical should be classified as Aromatic compound AND Aryl
bromide AND Aryl fluoride AND Aryl halide AND Halogen derivative 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 >> Azlactone OR Acylation >> Direct Acylation Involving a Leaving
group >> Sulphonyl halides OR Acylation >> Isocyanates and Related
Chemicals OR Acylation >> Isocyanates and Related Chemicals >>
Isocyanates 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 Michael addition
OR Michael addition >> Polarised Alkenes 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 >>
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-methides 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 SN2
OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion
Formation >> 1,2-Dihaloalkane OR SN2 >> Episulfonium Ion Formation >>
Mustards OR SN2 >> Epoxides and Related Chemicals OR SN2 >> Epoxides and
Related Chemicals >> Sulfuranes OR SN2 >> SN2 reaction at a nitrogen
atom OR SN2 >> SN2 reaction at a nitrogen atom >>
N-Acetoxy-N-acetyl-phenyl OR SN2 >> SN2 reaction at a nitrogen atom >>
N-Acyloxy-N-alkoxyamides 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 sp2 carbon atom >>
Polarised alkenes with a phosphate leaving group OR SN2 >> SN2 reaction
at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >> Aromatic
sulphonic acids OR SN2 >> SN2 reaction at a sulphur atom >> Disulfides
OR SN2 >> SN2 reaction at a sulphur atom >> Sulfoxides of 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-Halo ethers 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-Haloalkynes (and related cyano, sulfate, sulphpnate 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 >> Phosphates OR SN2 >> SN2 reaction at sp3 carbon
atom >> Phosphonates OR SN2 >> SN2 reaction at sp3 carbon atom >>
Sulfonates OR SN2 >> SN2 reaction at sp3 carbon atom >> Thiophosphates
OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >>
Nucleophilic aromatic substitution >> Activated halo-benzenes OR SNAr >>
Nucleophilic aromatic substitution >> Halo-pyrimidines by Protein
binding by OECD
Domain
logical expression index: "ac"
Referential
boundary:The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "ad"
Referential
boundary:The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, non cyclic structure OR Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "ae"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "af"
Referential
boundary:The
target chemical should be classified as Neutral Organics by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ag"
Referential
boundary:The
target chemical should be classified as Acid moiety OR Benzyl Alcohols
OR Ketone alcohols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "ah"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.67
Domain
logical expression index: "ai"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.9
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 223.306 mg/kg bw/day
- Study duration:
- chronic
- Species:
- rat
- Quality of whole database:
- Data is from K2 prediction database
Repeated dose toxicity: inhalation - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: inhalation - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Repeated dose toxicity: Oral
Prediction model based estimation and data from read across chemical were reviewed and summarized to determine the toxic nature if the test compound upon repeated exposure by oral route:
Repeated dose oral toxicity was predicted for the test compound 1-bromo-4-fluorobenzene. The study assuemd the use of Ficher 344 male and female rats in the chronic study period. The No Observed Adverse Effect level (NOAEL) for the test compound 1-bromo-4-fluorobenzene is likely to be 223.305557251 mg/kg bw/day.
90 days repeated dose oral toxicity study was performed by Terrill et al (1990) to evaluate the toxic nature of the test compound p-Chlorotoluene (RA CAS no 106 -43 -4). Male and female Sprague Dawley rats were dosed daily at dose levels of 0, 50, 200 or 800 mg/Kg/day for 90 days. The animals were observed for cage side observations, clinical signs, body weight and food consumtion, hematology, clinical pathology parameters and urinalysis following gross and histopathology. Treatment related severe effects were noted at 800 mg/Kg/day. The No observed adverse effect level (NOAEL) for the test compound p-Chlorotoluene is found to be 200 mg/Kg/day.
In the same study by Terrill et al (1990), 14 days repeated dose oral toxicity study was performed to evaluate the toxic nature of the test compound p-Chlorotoluene (106 -43 -4). Male and female Sprague Dawley rats were dosed daily at dose levels of 0, 200, 600 or 1800 mg/Kg/day for 14 days. The animals were observed for cage side observations, clinical signs, body weight and food consumtion, hematiology, clinical pathology parameters and usinalysis following gross and histopathology. Treatment related severe effects were noted at 1800 mg/Kg/day. The No observed adverse effect level (NOAEL) for the test compound p-Chlorotoluene is found to be 600 mg/Kg/day.
Justification for selection of repeated dose toxicity via oral route - systemic effects endpoint:
Data is from prediction database
Justification for classification or non-classification
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.