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EC number: 261-867-0 | CAS number: 59703-00-3
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride
- Molecular formula (if other than submission substance): C7H9ClN2O3
- Molecular weight (if other than submission substance): 204.612 g/mol
- Smiles notation (if other than submission substance): N1(C(C(=O)N(CC1)CC)=O)C(=O)Cl
- InChI: 1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3
- Substance type: Organic
- Physical state: Solid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 31.54
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 31.54% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 31.54% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical 4 -ethyl-2,3 -dioxopiperazine-1 -carbonyl chloride was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and "f" )
and "g" )
and "h" )
and "i" )
and "j" )
and "k" )
and ("l"
and "m" )
)
Domain
logical expression index: "a"
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 >> Alkyl carbamyl halides OR SN1 OR SN1 >> Iminium Ion Formation
OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA
binding by OECD ONLY
Domain
logical expression index: "b"
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 >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Nucleophilic addition OR Nucleophilic addition >> Addition
to carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones by Protein binding by OASIS v1.3
ONLY
Domain
logical expression index: "c"
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 >> Dialkyl carbamoylhalides by Protein binding by OECD ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation 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 >> Geminal Polyhaloalkane Derivatives OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation
>> Quinones OR Radical OR Radical >> Generation of reactive oxygen
species OR Radical >> Generation of reactive oxygen species >>
N,N-Dialkyldithiocarbamate Derivatives 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 via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones
OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism
via ROS formation (indirect) >> Quinones OR Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Specific Acetate Esters 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 >> 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 >> Nitro Azoarenes OR SN2 OR
SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2
>> Acylation involving a leaving group OR SN2 >> Acylation involving a
leaving group >> Geminal Polyhaloalkane Derivatives OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation, ring opening SN2
reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and
Five-Membered Lactones 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 by
DNA binding by OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 2) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 135
Da
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 252
Da
Description of key information
Biodegradability of 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 31.54% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical 4 -ethyl-2,3 -dioxopiperazine-1 -carbonyl chloride was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
2 predicted data for the target compound 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no. 59703-00-3) and the total 3 weight of evidence studies (from authoritative database) for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no. 59703-00-3) was estimated. Test substance undergoes 31.54% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4 -ethyl-2,3 -dioxopiperazine-1 -carbonyl chloride was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no. 59703-00-3) in the presence of mixed populations of environmental microorganisms was estimated. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride is expected to be not readily biodegradable.
In a weight of evidence study from authoritative database (J-CHECK, 2016) for read across substance 5,5 -Diphenyl-2,4 -Imidazolidinedione (CAS no. 57-41-0), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 5,5 -Diphenyl-2,4 -Imidazolidinedione. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to1 and 2% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 5,5 -Diphenyl-2,4 -Imidazolidinedione is considered to be not readily biodegradable in nature.
Another supporting weight of evidence study of biodegradation was conducted for 14 days for evaluating the percentage biodegradability of read across substance sodium p-acetylaminobenzenesulfonate (CAS no. 6034-54-4) (J-CHECK). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to 2 and 0% by BOD, TOC removal and HPLC parameter in 14 days.Thus, based on percentage degradation, sodium p-acetylaminobenzenesulfonate is considered to be not readily biodegradable in nature.
In an additional studyof read acrosssubstance N-Methylacetanilide (CAS no. 579-10-2) from authoritative database (J-CHECK, 2016), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance N-Methylacetanilide. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of test substance was determined to be 1% by BOD and 0% by both TOC removal and HPLC parameter in 28 days. Thus, the substance N-Methylacetanilide is considered to be not readily biodegradable in water.
On the basis of above results for target chemical4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (from OECD QSAR toolbox version 3.3 and EPI Suite) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the test substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride can be expected to be not readily biodegradable in nature.
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