Trifluoroiodomethane

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Remarks:

ECOSAR v2.00 (Neutral organics)

Adequacy of study:

key study

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 adequate and reliable documentation / justification

Justification for type of information:

Estimation of short-term toxicity to fish using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.

Principles of method if other than guideline:

ECOSAR™ v2.0 for acute toxicity to fish for neutral organics with a log Kow up to 5.0.

GLP compliance:

no

Specific details on test material used for the study:

- SMILES: FC(F)(F)I
- log Kow: 2.0066 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 160.76 mg/L (predicted)

Test organisms (species):

other: Fish

Water media type:

freshwater

Total exposure duration:

96 h

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

159 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: ECOSAR chemical class: "Neutral Organics"

Remarks:

Substance falls within the applicability domain of the model

Reference 2

Endpoint:

short-term toxicity to fish

Type of information:

calculation (if not (Q)SAR)

Remarks:

QSAR Toolbox v4.2: Trend analysis

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Remarks:

Substance falls within the log Kow domain of the data points

Justification for type of information:

Estimation of short-term toxicity to fish using OECD QSAR Toolbox v4.2. Please find the QSAR Toolbox prediction report attached to this IUCLID record.

Principles of method if other than guideline:

QSAR Toolbox v4.2 prediction for acute toxicity to fish by trend analysis

GLP compliance:

no

Specific details on test material used for the study:

- SMILES: FC(F)(F)I
- log Kow (calculated): 2.01

Test organisms (species):

Pimephales promelas

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

96 h

Dose descriptor:

other: EC50, LC50

Effect conc.:

144 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: Data gap filling method: Trend analysis

Remarks:

Substance falls within the log Kow domain of the data points

Sublethal observations / clinical signs:

PREDICTION DETAILS(Please find the prediction report attached to this record for a complete overview of the prediction)

 

(OECD PRINCIPLE 1 - DEFINED ENDPOINT)

- Predicted endpoint: Ecotoxicological Information -> Aquatic Toxicity -> Pimephales promelas -> EC50 <OR> LC50 -> Mortality -> Animalia (animals) -> Chordata (chordates) -> Actinopterygii (ray-finned fishes,spiny rayed fishes) -> 96 h

- Predicted value: 3.13 log(1/mol/L), conf.range: (2.40 ; 3.87) at 95.0% (See prediction report for the prediction plot)

 

OECD PRINCIPLE 2 - UNAMBIGUOUS ALGORITHM

- Calculation approach: Linear approximation

- Model equation: EC50, LC50 = 1.50 (±0.529) + 0.812 (±0.142) * log Kow, log(1/mol/L)

- Active descriptor: log Kow (calculated)

- Data usage: Arithmetic mean (average) value*

 

*When multiple values are available for the same chemical, their arithmetic mean (average) value is taken in prediction calculations

 

Analogue(s) selection (OECD principle 3 - Applicability domain)
Database(s) used: Database(s) used:
Aquatic ECETOC Aquatic OASIS ECHA CHEM ECOTOX
Category boundaries (applicability domain):
Active descriptor(s) range: - log Kow: from 1.99 to 4.98	Target chemical is in domain
Response range: - EC50 <OR> LC50: from 2.94 to 5.69 log(1/mol/L) (from 0.279 to 77.9 mg/L)
Profilers:
Basesurface narcotics (Acute aquatic toxicity MOA by OASIS) (primary grouping)	Target chemical is in domain
Substance type (subcategorization)	Target chemical is in domain
Aquatic toxicity classification by ECOSAR (subcategorization)	Target chemical is in domain
Protein binding by OASIS (subcategorization)	Target chemical is in domain
Chemical elements (subcategorization)	Target chemical is in domain
Additional data pruning:
Data inconsistency filter	61 value(s) from 42 chemical(s)
Filter by water solubility	98 value(s) from 53 chemical(s)
Filter by test conditions	7 value(s) from 4 chemical(s)
Filter outliers	4 value(s) from 2 chemical(s)
Manually eliminated data points:
none

OECD PRINCIPLE 4 - UNCERTAINTY OF THE PREDICTION

The prediction is based on 39 values within range 0.279 - 77.9 mg/L

- Prediction confidence range (0,95%): ± 0.73 log(1/mol/L)

 

Statistics of the prediction model:

-N = 39; count of data points

- R2 = 0.783; coefficient of determination

- R2adj = 0.777; adjusted coefficient of determination

- SSR = 4.22; sum of squared residuals

- S = 0.329; sample standard deviation of residuals

- F = 134; Fisher function

 

Target profiles (OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
Basesurface narcotics (Acute aquatic toxicity MOA by OASIS) (primary grouping)	Basesurface narcotics
Substance type (subcategorization)	Discrete chemical; Mono constituent (predefined); Organic
Aquatic toxicity classification by ECOSAR (subcategorization)	Neutral Organics
Protein binding by OASIS (subcategorization)	No alert found
Chemical elements (subcategorization)	Group 14 - Carbon C; Group 17 - Halogens F; Group 17 - Halogens F,Cl,Br,I,At; Group 17 - Halogens I
log Kow (calculated): 2.01

 

Description of key information

The 96-h LC50 was estimated to be 144 mg/L using QSAR OECD Toolbox v4.2 trend analysis prediction.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

144 mg/L

Additional information

Due to the physical nature of the substance, aquatic toxicity testing will be technically challenging and unreliable. Therefore, a weight of evidence-approach is used with adequate QSAR generated data to evaluate the short-term toxicity to fish for the test substance.

ECOSAR v2.00 data was generated on the test substance. Estimations of the test substance were conducted based on the model for neutral organics identified by ECOSAR. The 96-h LC50 was estimated to be 159 mg/L. The substance did not (completely) fall within the applicable domain of the model. However, it is expected that this does not affect the reliability of the prediction. Adequate and reliable documentation / justification of the ECOSAR prediction is provided.

Additionally, a QSAR OECD Toolbox v4.2 prediction based on trend analysis was generated on the test substance. Based on the calculated log Kow, the acute toxicity to fish was estimated on a plot consisting of a suitable set of subcategorized data points. The acute toxicity to fish (Pimephales promelas) was predicted to be 144 mg/L. The substance falls within the log Kow domain of the data set. Adequate and reliable documentation / justification of the trend analysis prediction is provided.

Taken together, the QSAR calculations predict comparable toxicity of the substance to fish. As both estimation are regarded reliable, the lowest value is used as key value. Therefore, the 96-h LC50 is calculated to be 144 mg/L.