2,5-Furandione, dihydro-, mono-C20-24-2-alkenyl derivs.

Endpoint summary

Description of key information

Acute toxicity oral (rat): LD50>11710.7 mg/kg boday weight ((Q)SAR Prediction).

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

Study period:

2016-11-16 to 2016-1-16

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:

1. SOFTWARE
US EPA T.E.S.T. (Toxicity Estimation Software Tool)
2. MODEL (incl. version number)
T.E.S.T. Version 4.2. Oral rat LD50. Nearest neighbor method
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Oral rat acute toxicity
- Unambiguous algorithm: Nearest neighbor method
- Defined domain of applicability: If similar test set chemicals were predicted well relative to the entire test set, and the predicted value matches the experimental values for similar chemicals in the training set, it is considered that the the chemical falls in the applicability domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Mean absolute error of similarity coefficient >=0.5 (external test set): 0.33
Mean absolute error of similarity coefficient >=0.5 (training set): 0.23-0.28
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
Similar test set chemicals were predicted well relative to the entire test set, and the predicted value matches the experimental values for similar chemicals in the training set. It is considered that the the chemical falls in the applicability domain.

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The predictions are valuable information for the purpose of classification and labelling

Guideline:

other: REACH Guidance on QSARs R.6

Specific details on test material used for the study:

CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O

Species:

rat

Strain:

not specified

Sex:

not specified

Route of administration:

oral: gavage

Vehicle:

not specified

Key result

Sex:

male/female

Dose descriptor:

LD50

Effect level:

ca. 11 710.7 mg/kg bw

Based on:

not specified

Remarks on result:

other: C20

Key result

Sex:

male/female

Dose descriptor:

LD50

Effect level:

ca. 12 578.5 mg/kg bw

Based on:

not specified

Remarks on result:

other: C22

Key result

Sex:

male/female

Dose descriptor:

LD50

Effect level:

ca. 22 905.3 mg/kg bw

Based on:

not specified

Remarks on result:

other: C24

Interpretation of results:

GHS criteria not met

Conclusions:

The acute toxicity in rats is predicted using EPA T.E.S.T. The LD50 values are 1710.7 - 22905.3 mg/kg body weight.

Executive summary:

The acute toxicity in rats is predicted using EPA T.E.S.T. The SMILES used are CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O, CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O, CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O

The LD50 values are 11710.7 (C20), 12578.5 (C22), 22905.3 (C24) mg/kg body weight, respectively, depending on the length of carbon chain.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

11 710.7 mg/kg bw

Justification for classification or non-classification

The acute oral toxicity is predicted using EPA T.E.S.T. No toxicity potential is identified.