Methyl trifluoroacetate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

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:

Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor

GLP compliance:

not specified

Specific details on test material used for the study:

Name of test material: Methyl trifluoroacetate
Molecular formula: C3H3F3O2
Molecular weight: 128.05 g/mol
-Smiles notation : COC(=O)C(F)(F)F
- InChl (if other than submission substance): InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
- Substance type: Organic
-Physical Appearance: Solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

312.41 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

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" or "d" or "e" )  and "f" )  and "g" )  and ("h" and ( not "i") )  )  and "j" )  and ("k" and ( not "l") )  )  and "m" )  and ("n" and "o" )  )

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 PFOA by OECD HPV Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl halide AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkyl halide AND Carboxylic acid ester AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [C] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Fluorine, aliphatic attach [-F] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

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) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

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 Acid moiety OR Acrylates OR Aliphatic Amines OR Amides OR Carbonyl Ureas OR Halo Ester OR Hydrazines OR Not Related to an Existing ECOSAR Class OR Pyrazoles/Pyrroles OR Sulfonyl Ureas OR Thiocyanates OR Thiophenes OR Triazines, Aromatic OR Triazoles (Non-Fused) OR Vinyl/Allyl Esters OR Vinyl/Allyl Ethers by Aquatic toxicity classification by ECOSAR

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 Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens F AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 17 - Halogens Cl by Chemical elements

Domain logical expression index: "m"

Similarity boundary:Target: COC(=O)C(F)(F)F
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.229

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.29

Conclusions:

EC50 value for Daphnia Magna estmated to be 312.41 mg/l .Based on this value it can be concluded that the Methyl trifluoroacetate is considered to non toxic to the aquatic invertebrates as per the criteria mentioned in CLP regulation.

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 toxicity to aquatic invertebrates was predicted for Methyl trifluoroacetate (CAS: 431 -47 -0). EC50 value was estimated 312.41 mg/kg bw for Daphnia Magna.

Based on this value it can be concluded that the Methyl trifluoroacetate is considered to non toxic to the aquatic invertebrates as per the criteria mentioned in CLP regulation.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Methyl trifluoroacetate (CAS no.431-47-0). Effect concentration i.e EC50 value was estimated to be 274.62 mg/l for Daphnia magna for 48 hrs duration.

Based on the effect value, Methyl trifluoroacetate (CAS no.431-47-0) was likely to be non toxic to aquatic invertebrates, hence it can be considered to be not classified as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

312.41 mg/L

Additional information

Four studies including predicted data from validated tools and experimental data from peer reviewed journal and authorative database for short term aquatic invertebrate’s endpoint of test chemical Methyl trifluoroacetate (CAS no.431-47-0) with relevant read across which is close to target

using log Kow as primary descriptor were summarised as follows:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Methyl trifluoroacetate (CAS no.431-47-0). Effect concentration i.e EC50 value was estimated to be 274.62 mg/l for Daphnia magna for 48 hrs duration.

Similar prediction by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program suggest the LC50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 653 mg/L for fish for 96 hr.

Short-term toxicity test was carried out to study the effects Isopentyl lactate on aquatic invertebrates under static condition. Effective concentration at which the organisms found to be immobile was measured.Effective concentration to 50% of Daphnia magna for Isopentyl lactate is 320 mg/L. On the basis of which it can be concluded that the Isopentyl lactate is not toxic to aquatic invertebrates. And can be considered to be “not classified” under CLP regulation

Another read across Isopentyl lactate(CAS no. 19329-89-6) the experimental result from peer reviewed journalChemosphere1998 which suggest the Short-term toxicity test was carried out to study the effects Butyl lactate on aquatic invertebrates under static condition. Effective concentration at which the organisms found to be immobile was measured.Effective concentration to 50% of Daphnia magna for Isopentyl lactate is 193 mg/L.

Thus based on the all available effect concentrations which is in the range of 193 mg/l to 653 mg/l for target and read across chemicals which come to the conclusion that test substance Methyl trifluoroacetate (CAS no.431-47-0) was likely to be non-toxic to aquatic invertebrates as it not exceed the classification criteria, hence it can be considered to be not classified as per the CLP regulation.