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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- 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 : C7H9ClN2O3
- Molecular weight: 204.612 g/mol
- Substance type:Organic
- Physical state:Solid - Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Test temperature:
- 20 degree C
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 478.57 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The short term toxicity on aquatic invertebrates was predicted for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no 59703-00-3) using the OECD QSAR toolbox version 3.3. EC50 value was estimated to be 478.57 mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no 59703-00-3). EC50 value was estimated to be 478.57 mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration. Hence, 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no 59703-00-3) was considered being non hazardous to aquatic invertebrates at environmentally relevant concentrations and can be considered to be not classified as per the CLP regulations.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 (
not "h")
)
)
and "i" )
and "j" )
and "k" )
and "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and "p" )
and ("q"
and "r" )
)
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 OR AN2 >> Schiff base formation
>> Polarized Haloalkene Derivatives OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives 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 >> Coumarins OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Non-covalent interaction >> DNA intercalation >> Quinones
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 reactive oxygen species OR Radical >> Generation of
reactive oxygen species >> N,N-Dialkyldithiocarbamate Derivatives OR
Radical >> Generation of reactive oxygen species >> Thiols 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)
>> Coumarins 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) >>
Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Specific Imine and Thione Derivatives OR SN1 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 >>
Specific Acetate Esters OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1
>> Nucleophilic substitution on diazonium ions OR SN1 >> Nucleophilic
substitution on diazonium ions >> Specific Imine and Thione Derivatives
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, 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, 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 >> DNA alkylation OR SN2 >> DNA
alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
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 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 by DNA binding by OASIS
v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Addition of an Acyl Halide AND Acylation >> Direct Addition of an
Acyl Halide >> Alkyl carbamyl halides AND SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Low reactive OR Low reactive >>
N-substituted aromatic amides OR Moderate reactive OR Moderate reactive
>> Five-membered heterocyclic urea by DPRA Cysteine peptide depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) 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"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCN1CCN(C(=O)Cl)C(=O)C1=O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCN1CCN(C(=O)Cl)C(=O)C1=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.64
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.928
Description of key information
In the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no 59703-00-3). EC50 value was estimated to be 478.57 mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.
Hence, it can be considered that 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (59703-00-3) was likely to be non-toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be not classified as per the criteria of CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 478.57 mg/L
Additional information
Short term toxicity to aquatic invertebrates
Short term toxicity to aquatic invertebrates was reviewed for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (59703-00-3) with two predicted data and two experimental data for functionally similar read across Dimethylformamide (68-12-2) and Tetraacetylethylenediamine (10543-57-4) are as follows:
In the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (CAS no 59703-00-3). EC50 value was estimated to be 478.57 mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.
Another prediction on short-term toxicity of the substance to invertebrate was predicted using EPI suite, ECOSAR version 1.1, 2017, based on the effects observed in 48 hr exposure. The lethal concentration (LC50) for the 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (59703-00-3) was estimated to be 91580.016 mg/l.
Study was performed in read across Dimethylformamide (68-12-2) by Sebaughet. al, 1991 in Daphnia magna for 48 hrs in static test conditions. Less than 24 hrs daphnids were used for treatment from adults. The 250 ml beaker was used with 200 ml of test concentrations. Well water was the dilution water used for the test and test solution was not aerated during test. Test was conducted with 12 test concentrations and for test pH, dissolved oxygen, alkalinity, and hardness were monitor at the beginning and end of the test. Probit and logit model are the two parameter models which assume symmetry of response. After the experiment, EC 50 value for Dimethylformamide (68-12-2) was determined to be 13700 mg/l.
Another study on read across tetraacetylethylenediamine (10543-57-4) was performed in Daphnia magna for 24 and 48 hrs. After the period, the EC 50 value of Tetraacetylethylenediamine (10543-57-4) was determined to be >500 and >800 mg/l for 24 and 48 hrs.
Thus, based on the predicted results 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (59703-00-3) and study from read across, it can be considered that all the above weight of evidences has value greater than 100 mg/l. Hence, it can be considered that 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (59703-00-3) was likely to be non-toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be not classified as per the criteria of CLP regulation.
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