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EC number: 203-908-7 | CAS number: 111-79-5
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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 predicted dete is from OECD QSAR toolbox version 3.3 and the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Version / remarks:
- No data available
- Deviations:
- not specified
- Principles of method if other than guideline:
- Prediction was done by using the OECD QSAR toolbox version 3.3.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: methyl (2E)-non-2-enoate
- Molecular formula: C10H18O2
- Molecular weight: 170.25 g/mol
- Smiles notation: C(\C=C\C(OC)=O)CCCCC
- InChl: 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Details on sampling:
- No data available
- Vehicle:
- not specified
- Details on test solutions:
- No data available
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Details on test organisms:
- No data available
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Remarks on exposure duration:
- No data available
- Post exposure observation period:
- No data available
- Hardness:
- No data available
- Test temperature:
- No data available
- pH:
- No data available
- Dissolved oxygen:
- No data available
- Salinity:
- No data available
- Conductivity:
- No data available
- Nominal and measured concentrations:
- No data available
- Details on test conditions:
- No data available
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 121.089 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: As per predicted data
- Details on results:
- - Exponential growth in the control (for algal test): yes
- Observation of abnormalities (for algal test): not available - Results with reference substance (positive control):
- No data available
- Reported statistics and error estimates:
- No data available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The EC50 value was estimated to be 121.08 mg/l when Methyl non-2-enoatewas exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 48hrs.
- 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 six closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for 111-79-5 (Methyl non-2-enoate). The EC50 value was estimated to be 121.08 mg/l when Methyl non-2-enoatewas exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 48hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" or "e" )
or "f" or "g" or "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and "aa" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes-Michael addition AND Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters by
DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as High reactive AND High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds by DPRA
Cysteine peptide depletion
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Michael Addition AND Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group AND Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> alpha,beta-Carbonyl compounds
with polarized double bonds by Protein binding by OASIS v1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes
>> Polarised alkene - esters by Protein binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR
Strong binder, NH2 group OR Strong binder, OH group OR Very strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Lysine peptide depletion
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Acrylic acid esters OR Low reactive OR Low reactive >> Acyl halides
OR Moderate reactive OR Moderate reactive >> Saturated mono-aldehydes by
DPRA Lysine peptide depletion
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Similarity
boundary:Target:
CCCCCCC=CC(=O)OC
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCCCCCC=CC(=O)OC
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Allyl esters (Hepatotoxicity)
Rank A by Repeated dose (HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Stable form by Tautomers unstable
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Enamine form by Tautomers
unstable
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to activated double bonds OR AN2 >> Michael addition to activated double
bonds >> alpha, beta - Unsaturated Carbonyls and Related Compounds OR
AN2 >> Michael addition to alpha, beta-unsaturated acids and esters OR
AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >>
alpha, beta - Unsaturated Carboxylic Acids and Esters by Protein binding
alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Moderate gene expression AND
Moderate gene expression >> Acrylate esters by Keratinocyte gene
expression
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Moderate gene expression >>
Aldehydes by Keratinocyte gene expression
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Multi-halogenated alkyl ethers (23b) by
DART scheme v.1.0
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.44
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.48
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for 111-79-5 (Methyl non-2-enoate). The EC50 value was estimated to be 121.08 mg/l when Methyl non-2-enoatewas exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 48hrs.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 121.08 mg/L
Additional information
Toxicity of chemical Methyl non-2-enoate on the growth of aquatic life’s have been studied and concluded the nature and classification category on the basis of data obtain from various sources, RA chemicals and also from predicted QSAR reports which support the classification of the target chemical.
In the first weight of evidence study for 11-79-5 from QSAR toolbox version 3.3, 2017 was studied. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for 111-79-5 (Methyl non-2-enoate). The EC50 value was estimated to be 121.08 mg/l when Methyl non-2-enoatewas exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 48hrs.
Similarly in another weight of evidence study for RA chemical n-Butyl lactate (138-22-7) butyl 2-hydroxypropanoate from ecotox, 2017. Evaluation of short term toxicity of n-Butyl lactate, on the growth of Pseudokirchneriella subcapitata for 72-96 hrs. Test performed by the standard static method. Based on the data obtain from above source for biomass inhibition of green algae due the exposure of n-Butyl lactate the EC50 was 329 mg/l. Thus n-Butyl lactate was consider as not toxic and can be consider as not classified as per the CLP classification criteria.
Similarly according to the third weight of evidence study for RA chemical n-Butyl lactate (138-22-7) butyl 2-hydroxypropanoate from ecotox, 2017 chemical was consider as not toxic to aquatic life. Evaluation of short term toxicity of n-Butyl lactate, on the growth of Pseudokirchneriella subcapitata for 72-96 hrs. Test performed by the standard static method. Based on the data obtain from above various source growth rate inhibition of green algae due the exposure of n-Butyl lactate the EC50 was 929 mg/l. Thus n-Butyl lactate was consider as not toxic and can be consider as not classified as per the CLP classification criteria.
Thus based on the data available for Methyl non-2-enoate (111-79-5), from various databases ecotox, and QSAR toolbox version 3.3, Methyl non-2-enoate was consider to be nontoxic and thus can be consider to be not classified as per the CLP classification criteria.
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