Methyl non-2-enoate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

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

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

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.

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.