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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
Description of key information
Acute toxicity: oral
The acute oral LD50 value of the
test substance
2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is
estimated to be 6658.47 mg/kg bw by OECD QSAR toolbox.
Acute toxicity: inhalation
The
study need not be conducted because exposure of humans via inhalation is
not likely taking into account the vapour pressure of the substance
and/or the possibility of exposure to aerosols, particles or droplets of
an inhalable size.
Acute
toxicity: dermal
The acute dermal LD50
value of the test substance
2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is
estimated to be 8157.12 mg/kg bw by OECD QSAR toolbox.
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:
- 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
- Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Control animals:
- not specified
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 6 658.475 mg/kg bw
- Based on:
- test mat.
- Interpretation of results:
- other: Not classified
- Conclusions:
- The acute oral LD50 value of the test substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is estimated to be 6658.47 mg/kg bw by OECD QSAR toolbox.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated
for 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione. The acute oral LD50 value of the test substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is estimated to be 6658.47 mg/kg bw. This value indicates that the substance is not toxic via oral rout and hence considered as Not Classified as per classification criteria of CLP regulation.
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"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and "m" )
)
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 >> 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 >> Schiff base formation OR AN2 >> Schiff base formation
>> Dicarbonyl compounds 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 >> 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 No alert found OR Non-covalent
interaction >> DNA intercalation >> Amino Anthraquinones 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 >> N-Hydroxyethyl Lactams
OR Non-covalent interaction >> DNA intercalation >> Organic Azides 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 >> Organic Azides OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones 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) >> N-Hydroxylamines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes
with Other Active Groups OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation
(indirect) >> 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 >> ROS formation after GSH depletion
(indirect) OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR SN1 >> Nucleophilic attack after carbenium ion
formation 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 reduction and
nitrenium ion formation 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 >> Nitroarenes with Other Active Groups 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 on diazonium ion OR SN1 >> Nucleophilic substitution on
diazonium ion >> Specific Imine and Thione Derivatives OR SN2 >>
Acylation OR SN2 >> Acylation >> N-Hydroxylamines OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Acylation involving a leaving group
after metabolic activation OR SN2 >> Acylation involving a leaving group
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2
>> Alkylation by epoxide metabolically formed after E2 reaction OR SN2
>> Alkylation by epoxide metabolically formed after E2 reaction >>
Monohaloalkanes OR SN2 >> Alkylation, direct acting epoxides and related
OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Alkylation, direct acting epoxides and related
after P450-mediated metabolic activation >> Haloalkenes with
Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides
and related after P450-mediated metabolic activation >> Polarized
Haloalkene Derivatives OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom 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 >> 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 >>
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 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, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 4.18
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.11
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 6 658.47 mg/kg bw
- Quality of whole database:
- Data is of k2 reliability and predicted fromQSAR toolbox.
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- other justification
- Justification for data waiving:
- the study does not need to be conducted because exposure of humans via inhalation is not likely taking into account the vapour pressure of the substance and/or the possibility of exposure to aerosols, particles or droplets of an inhalable size
Reference
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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
- GLP compliance:
- not specified
- Species:
- rabbit
- Strain:
- not specified
- Sex:
- not specified
- Type of coverage:
- not specified
- Vehicle:
- not specified
- Control animals:
- not specified
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 8 157.12 mg/kg bw
- Based on:
- not specified
- Interpretation of results:
- other: Not classified
- Conclusions:
- The acute dermal LD50 value of the test substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is estimated to be 8157.12 mg/kg bw by OECD QSAR toolbox.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated
for 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione. The acute dermal LD50 value of the test substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is estimated to be 8157.12 mg/kg bw. This value indicates that the substance is not toxic via dermal route and hence considerd as Not Classified as per classification criteria of CLP regulation.
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"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
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 No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "g"
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 >> 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
>> 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 >> Carboxylic Acid Amides OR Acylation >> Direct acylation
involving a leaving group >> N-Haloacylamides OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >>
Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or
thiolysis >> Activated aryl esters OR Acylation >> Ring opening
acylation OR Acylation >> Ring opening acylation >> Active cyclic agents
OR AN2 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 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
quinoid structures OR AN2 >> Michael-type addition to quinoid
structures >> Carboxylic Acid Amides 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
Michael addition OR Michael addition >> Michael addition on conjugated
systems with electron withdrawing group OR Michael addition >> Michael
addition on conjugated systems with electron withdrawing group >>
alpha,beta-Carbonyl compounds with polarized double bonds OR
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff
base formation >> Direct acting Schiff base formers OR Schiff base
formation >> Direct acting Schiff base formers >> 1,2-Dicarbonyls and
1,3-Dicarbonyls OR SN2 OR SN2 >> Interchange reaction with sulphur
containing compounds OR SN2 >> Interchange reaction with sulphur
containing compounds >> Thiols and disulfide compounds OR SN2 >>
Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> alpha-Activated haloalkanes 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 >> SN2 Reaction at a sp3 carbon
atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl
esters and thioesters 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 by Protein
binding by OASIS v1.4
Domain
logical expression index: "h"
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: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Transition
Metals by Groups of elements
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "n"
Similarity
boundary:Target:
CCCCNc1ccc2c3c1cccc3C(=O)N(CCCC)C2=O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCCCNc1ccc2c3c1cccc3C(=O)N(CCCC)C2=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aromatic amine AND Aryl AND
Fused carbocyclic aromatic AND Fused saturated heterocycles AND Imide
AND Naphtalene AND Quinolone/ Quinolinedione/ Isoquinolinedione by
Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alkene by Organic Functional
groups
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.85
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.16
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 8 157.12 mg/kg bw
- Quality of whole database:
- Data is of k2 reliability and predicted fromQSAR toolbox.
Additional information
Acute toxicity: oral
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 acute oral toxicity endpoint and
are represented here as weight of evidence approach:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione. The acute oral LD50 value of the test substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is estimated to be 6658.47 mg/kg bw.
Acute oral toxicity was determined for the read across substance 2-(cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione (CAS No. 17796-82-6) in Sprague-Dawley albino rat (HSDB database, 2017). The acute oral toxicity value of the substance is determined to be 2600 mg/kg bw/day.
Acute oral toxicity study was conducted on rats to determine the oral toxic nature of the structurally related substance 4-Amino-1, 8-naphthalimide (CAS 1742-95-6) as cited in RTECS database. 50% mortality was not observed at the doses studied and the acute oral lethal dose (LD50) for the test compound4-Amino-1, 8-naphthalimide is found to be >10000 mg/kg.
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 not
toxic via oral route and is considered to not classified as per CLP
regulation.
Acute toxicity: inhalation
The
study need not be conducted because exposure of humans via inhalation is
not likely taking into account the vapour pressure of the substance
and/or the possibility of exposure to aerosols, particles or droplets of
an inhalable size.
Acute toxicity: dermal
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 acute dermal toxicity endpoint
and are represented here as weight of evidence approach:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione. The acute dermal LD50 value of the test substance 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione to rat is estimated to be 8157.12 mg/kg bw.
Acute dermal toxicity test was performed (HPVIS database, 2017) for the read across chemical 2-methyl-1H-isoindole-1,3(2H)-dione (CAS No. 550-77-4). Doses of 200 mg/kg and 2000 mg/kg were used. Two New Zealand White rabbits (one male and one female) were used at each of two dosage levels. The rabbits weighed from 2760 to 2952 grams at the start of the study period. Food and water were available ad libitum. Body weights were measured initially and at 14 days after compound application. The hair was removed from the back of each rabbit with an electric clipper. The test substance was applied once only to the back of each rabbit. Two rabbits received 200 mg/kg and two rabbits received 2000 mg/kg of the test substance. The area of application was then wrapped with a gauze bandage and occluded with Saran Wrap. After a 24-hour exposure period, the bandages were removed and the backs were washed with tepid tap water. The rabbits were observed for mortality for a period of 14 days. Neither of the rabbits at either dose level died during the 14-day post-exposure observation period. All four of the rabbits exhibited body weight gains during this time period. Based upon the results obtained, the test substance is considered a non toxic material by the dermal route of administration.
Acute dermal toxicity was determined for the other read across substance 2-(cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione (CAS No. 17796-82-6) in New Zealand white rabbits. The acute dermal toxicity value of the substance is determined to be >5010 mg/kg bw/day as cited in HSDB database.
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 not toxic via dermal route and is considered to not classified as per CLP regulation.
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 not toxic via oral and dermal and is considered to not classified as per CLP regulation.
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