Octadeca-dienoic acid (3-dimethylamino-propyl)-amide

Endpoint summary

Description of key information

No study on acute oral toxicity is available for the test substance. In silico QSAR predictions from T.E.S.T. and QSAR Toolbox are available and an LD50 oral of 7373.72 mg/ kg body weight and greater 2390 mg/kg body weight is predicted, respectively.

No study on acute dermal and acute inhalation toxicity is available.

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Reference 1

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-04-20

Reliability:

2 (reliable with restrictions)

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
CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C

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 (MAE) >=0.5 (external test set): 0.33
Mean absolute error of similarity coefficient (MAE) >=0.5 (training set): 0.14 - 0.34

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:

Smile Code: CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C

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. 7 373.72 mg/kg bw

Based on:

not specified

Executive summary:

The acute toxicity in rats is predicted using EPA T.E.S.T. The SMILE code used is CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C

The LD50 value is 7373.72 mg/kg body weight.

Reference 2

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-04-20

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
OECD QSAR Toolbox 3.4.0.17

2. MODEL (incl. version number)
Version 3.8.8/3.1.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C

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 (takes average value from 6 nearest Neighbours); read across from category members
- Defined domain of applicability: The target chemical falls within applicability domain (see point 4.3. of prediction report attached). The data used for calculating the current prediction is taken from 25 experimental values selected from the following database: ECHA CHEM

- Appropriate measures of goodness-of-fit and robustness and predictivity:
log Kow of target chemical is 6.92
Category members:
The target chemical should have a value of log Kow which is >= 5.44
The target chemical should have a value of log Kow which is <= 7.35

- Uncertainty of the prediction:
The prediction is based on 6 values within the range 2.12 . 2.26, log(1/mol/kg); prediction confidence = ± 0.0584, log(1/mol/kg) (95,0%)

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The target chemical falls within applicability domain (see point 4.3. of prediction report attached)
- Descriptor domain: log Kow

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:

Smile code: CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C

Species:

rat

Strain:

not specified

Sex:

not specified

Route of administration:

oral: unspecified

Vehicle:

not specified

Key result

Sex:

male/female

Dose descriptor:

LD50

Effect level:

ca. 2 930 mg/kg bw

Based on:

not specified

Interpretation of results:

GHS criteria not met

Conclusions:

The acute toxicity in rats is predicted based on read across using QSAR Toolbox. The LD50 value is 2390 mg/kg body weight.

Executive summary:

The acute toxicity in rats is predicted using QSAR Toolbox. The SMILE code used is CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C.

Based on this read across approach the LD50 value is predicted to be 2390 mg/kg body weight.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

2 390 mg/kg bw

Quality of whole database:

Reliability of 2

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

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