Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 946-846-2 | CAS number: -
Endpoint summary
Administrative data
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
- 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.
- 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.
Referenceopen allclose all
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
Additional information
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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