(Z)-1,3,3,3-tetrafluoroprop-1-ene

Endpoint summary

Description of key information

Acute oral toxicity: LD50 = approx 1242 mg/kg bw (QSAR)

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Model developer(s) and contact details:
U.S. Environmental Protection Agency

Reference(s) to main scientific papers and/or software package
Martin, T; Toxicity Estimation Software Tool (TEST); U.S. Environmental Protection Agency, Washington, DC, (2016)
https://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test

Availability of information about the model:
Freely available through the EPA web site:
https://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test

Endpoint:
Endpoint represents the amount of the chemical (mass of the chemical per body weight of the rat) which when orally ingested kills half of rats

Specific details on test material used for the study:

C(=C\F)\C(F)(F)F

Sex:

not specified

Dose descriptor:

LD50

Effect level:

ca. 1 240 mg/kg bw

Interpretation of results:

Category 4 based on GHS criteria

Conclusions:

A LD50 (-log(LD50 mol/kg) of 2.0 (i.e. about 1240 mg/kg) can be considered a good precautionary estimation of oral rat toxicity for the target in the T.E.S.T. Oral rat LD50 v 4.2.1 model.

Executive summary:

Predicted LD50 as mg/kg is 1272 mg/kg. The results of the model can’t be considered reliable in terms of numerical value because it is likely that the model overestimate the toxicity. Despite the low reliability of the prediction, this estimation can be used in a conservative way. Closest neighbors in the training set (151-67-7 and 6186-91-0) over-predicted (with an error in prediction higher than 1 log unit) and the MAE of similar compounds in the training set higher than the error observed for the whole dataset. Indeed, because highly similar compounds identified in the dataset are over-predicted, the model is also likely to predict the target as more toxic than its real value. A LD50 (-log(LD50 mol/kg) of 2.0 (i.e. about 1240 mg/kg) can be considered a good precautionary estimation of oral rat toxicity for the target.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed

Dose descriptor:

LD50

Value:

1 242 mg/kg bw

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Acute oral toxicity

One QSAR model was available (T.E.S.T. Oral rat LD50 v. 4.2.1) and was used to predict acute oral toxicity. The predicted LD50 as mg/kg is 1272 mg/kg. The results of the model can’t be considered reliable in terms of numerical value because it is likely that the model overestimate the toxicity. Despite the low reliability of the prediction this estimation can be used in a conservative way. Closest neighbors in the training set (151-67-7 and 6186-91-0) over-predicted (with an error in prediction higher than 1 log unit) and the MAE of similar compounds in the training set higher than the error observed for the whole dataset. Indeed, because highly similar compounds identified in the dataset are over-predicted, the model is also likely to predict the target as more toxic than its real value. A LD50 (-log(LD50 mol/kg) of 2.0 (i.e. about 1240 mg/kg) can be considered a good precautionary estimation of oral rat toxicity for the target.

Justification for classification or non-classification

Based on the available information in the dossier, the substance (1Z)-1,3,3,3-Tetrafluoroprop-1-ene (CAS No. 29118-25-0) is classified for acute oral toxicity (Category 4), when the criteria outlined in Annex I of 1272/2008/EC are applied.