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EC number: 242-828-7 | CAS number: 19125-99-6
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Gene mutation was predicted using SSS QSAR prediction model, 2017. The study used Salmonella typhimurium with S9 metabolic activation system. The test material 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione is estimated to be not mutagenic with and without S9 metabolic activation system. As per the CLP classification, the test material is considered to be not mutagenic in vitro.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted by OECD QSAR Toolbox version 3.4. The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Data is predicted by OECD QSAR Toolbox version 3.4.
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Species / strain / cell type:
- other: S.typhimurium
- Additional strain / cell type characteristics:
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation
- Remarks:
- not specifed
- Key result
- Species / strain:
- other: S.typhimurium
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- The test material 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione is estimated to be not mutagenic with S9 metabolic activation system.
- Executive summary:
Gene mutation was predicted using SSS QSAR prediction model, 2017. The study used Salmonella typhimurium with S9 metabolic activation system. The test material 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione is estimated to be not mutagenic with S9 metabolic activation system. As per the CLP classification, the test material is considered to be not mutagenic in vitro.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode 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"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and "r" )
and "s" )
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and "y" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Imides (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives AND SN1 AND SN1 >> Alkylation after
metabolically formed carbenium ion species AND SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives AND SN2 AND SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation AND SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives by DNA binding by OASIS
v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates by Protein binding by
OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Imides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives AND SN1 AND SN1 >> Alkylation after
metabolically formed carbenium ion species AND SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives AND SN2 AND SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation AND SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives 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 >> 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 >> 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 >> Specific 5-Substituted Uracil 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 No alert
found OR Non-covalent interaction >> DNA intercalation >> Acridone,
Thioxanthone, Xanthone and Phenazine Derivatives 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 >> Quinones and
Trihydroxybenzenes OR Non-covalent interaction >> DNA intercalation >>
Specific 5-Substituted Uracil Derivatives 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) >> 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) >> 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-Aminobiphenyl Analogs 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 OR
Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR Radical
>> ROS formation after GSH depletion >> Quinone methides 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 >> 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 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 >> 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 >>
p-Aminobiphenyl Analogs 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 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-Aryl-N-Acetoxy(Benzoyloxy) Acetamides OR SN2 >> Acylation 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, 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, 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 >>
Specific 5-Substituted Uracil Derivatives 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 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 >> 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-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-Aryl-N-Acetoxy(Benzoyloxy) Acetamides by DNA binding by OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Strong binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Carboxylic Acid Amides OR Acylation >>
Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR AN2 OR
AN2 >> Michael-type addition to quinoid structures OR AN2 >>
Michael-type addition to quinoid structures >> Carboxylic Acid Amides
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
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 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 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 SN2 OR SN2 >> Nucleophilic substitution
on benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc
carbon atom >> alpha-Activated benzyls 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
SNAr 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 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: "l"
Referential
boundary: The
target chemical should be classified as No alert found by DNA alerts for
AMES by OASIS v.1.4
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives 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 SN2 OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives by DNA alerts for AMES by
OASIS v.1.4
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "s"
Similarity
boundary:Target:
CCCCNc1ccc2c3c1cccc3C(=O)N(CCCC)C2=O
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid derivative AND Heterocyclic
compound AND Secondary amine AND Secondary mixed amine (aryl, alkyl) by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Lactone by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amide, aromatic attach [-C(=O)N]
AND Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Carbonyl,
olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-]
AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aromatic Nitrogen by Organic
functional groups (US EPA)
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 4.02
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.93
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Genetic toxicity in vitro:
Predicted data for the substance
2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione and its
read across substance were reviewed for in vitro genetic toxicity
endpoint and are represented here as weight of evidence approach:
Gene mutation was predicted using SSS QSAR prediction model, 2017. The study used Salmonella typhimurium with S9 metabolic activation system. The test material 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione is estimated to be not mutagenic with and without S9 metabolic activation system. As per the CLP classification, the test material is considered to be not mutagenic in vitro.
As cited in HSDB database, Ames Bacterial Reverse Mutation Assay was carried out to determine the genetic toxic effects of the substance 2-(cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione (CAS 17996-82-6). The test used the Salmonella typhimurium TA-1535, TA-1537, TA-1538, TA-98, TA-100 strains at concentrations of 0.1, 1.0, 10, 100 and 500 ug/plate with and without S9 metabolic activation. The substance 2-(cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione was determined to be negative in Ames Bacterial Reverse Mutation Assay. Hence the substance is considered as Non mutant.
The substance 2-(cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione (CAS 17996-82-6) is determined to be Negative for genotoxic effects in the Mouse Lymphoma Forward Mutation Assay L5178Y at concentrations of 0.5, 1.0, 2.0, 4.0 and 8.0 ug/mL with metabolic activation, and 0.125, 0.250, 0.50, 1.0, 2.0 and 4.0 ug/mL without activation obtained from same HSDB source. Hence the substance is considered as Non mutant.
Considering above data and by applying weight of evidence approach it can be concluded that the substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione is non mutagenic in vitro.
Justification for classification or non-classification
Considering above data and by applying weight of evidence approach it can be concluded that the substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione is non mutagenic in vitro.
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