Registration Dossier
Registration Dossier
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EC number: 600-724-2 | CAS number: 106232-82-0
Toxicological information
Acute Toxicity: oral
Administrative data
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPA T.E.S.T. Version 4.2
2. MODEL (incl. version number)
Oral rat LD50, Method: Consensus
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See the attached SDF file or the following:
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCO
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCOCCOCCOCCO
CCCCCCCCCCCCCCCCOCCOCCO
CCCCCCCCCCCCCCCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCO
CCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCO
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: yes, Oral rat LD50
- Unambiguous algorithm: yes, the algorith is well descriped. see the attached T.E.S.T. User’s Guide, section 1.2 and 2.2
- Defined domain of applicability: yes, see the attached T.E.S.T. User’s Guide, section 3.4
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes, see the attached T.E.S.T. User’s Guide, sections 2.2.1, 2.2.5, 2.2.7, 2.3.1 and 4.4.1
- Mechanistic interpretation: not available
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The dataset used in this model contains the same chemical class of the target chemicals. Very similar structural analogues (e.g. similarity coefficient >0.9) were found in the training set and the external test set. Similar test set chemical were predicted well relative to the entire test set. The predicted value matches the experimental values for similar chemicals in the training set
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Very similar structural analogues (e.g. similarity coefficient >0.9) were found in the training set and the external test set. Similar test set chemical were predicted well relative to the entire test set. The predicted value matches the experimental values for similar chemicals in the training set. The mean absolute error (MAE) of chemicals with similarity coefficient≥0.5 is smaller than the one of the chemicals from the entire set. The predicted LD50 for all constituents are consistent (all values > 2000 mg/kg body weight).
Data source
Reference
- Reference Type:
- other: QSAR Models
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- Hexadecan-1-ol
- EC Number:
- 253-149-0
- EC Name:
- Hexadecan-1-ol
- Cas Number:
- 36653-82-4
- Molecular formula:
- C16H34O
- IUPAC Name:
- hexadecan-1-ol
- Reference substance name:
- Octadecan-1-ol
- EC Number:
- 204-017-6
- EC Name:
- Octadecan-1-ol
- Cas Number:
- 112-92-5
- Molecular formula:
- C18H38O
- IUPAC Name:
- octadecan-1-ol
- Reference substance name:
- Icosan-1-ol
- EC Number:
- 211-119-4
- EC Name:
- Icosan-1-ol
- Cas Number:
- 629-96-9
- Molecular formula:
- C20H42O
- IUPAC Name:
- icosan-1-ol
- Reference substance name:
- Hexadecan-1-ol + 1EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C16(saturated, linear) and n=1
- IUPAC Name:
- Hexadecan-1-ol + 1EO
- Reference substance name:
- Octadecan-1-ol + 1EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C18(saturated, linear) and n=1
- IUPAC Name:
- Octadecan-1-ol + 1EO
- Reference substance name:
- Icosan-1-ol + 1EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C20(saturated, linear) and n=1
- IUPAC Name:
- Icosan-1-ol + 1EO
- Reference substance name:
- Hexadecan-1-ol + 2EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C16(saturated, linear) and n=2
- IUPAC Name:
- Hexadecan-1-ol + 2EO
- Reference substance name:
- Octadecan-1-ol + 2EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C18(saturated, linear) and n=2
- IUPAC Name:
- Octadecan-1-ol + 2EO
- Reference substance name:
- Icosan-1-ol + 2EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C20(saturated, linear) and n=2
- IUPAC Name:
- Icosan-1-ol + 2EO
- Reference substance name:
- Hexadecan-1-ol + 3EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C16(saturated, linear) and n=3
- IUPAC Name:
- Hexadecan-1-ol + 3EO
- Reference substance name:
- Octadecan-1-ol + 3EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C18(saturated, linear) and n=3
- IUPAC Name:
- Octadecan-1-ol + 3EO
- Reference substance name:
- Icosan-1-ol + 3EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C20(saturated, linear) and n=3
- IUPAC Name:
- Icosan-1-ol + 3EO
- Reference substance name:
- Hexadecan-1-ol + 4EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C16(saturated, linear) and n=4
- IUPAC Name:
- Hexadecan-1-ol + 4EO
- Reference substance name:
- Octadecan-1-ol + 4EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C18(saturated, linear) and n=4
- IUPAC Name:
- Octadecan-1-ol + 4EO
- Reference substance name:
- Icosan-1-ol + 4EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C20(saturated, linear) and n=4
- IUPAC Name:
- Icosan-1-ol + 4EO
- Reference substance name:
- Hexadecan-1-ol + 5EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C16(saturated, linear) and n=5
- IUPAC Name:
- Hexadecan-1-ol + 5EO
- Reference substance name:
- Octadecan-1-ol + 5EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C18(saturated, linear) and n=5
- IUPAC Name:
- Octadecan-1-ol + 5EO
- Reference substance name:
- Icosan-1-ol + 5EO
- Molecular formula:
- R-O-(CH2-CH2-O)n-H ; whereas R=C20(saturated, linear) and n=5
- IUPAC Name:
- Icosan-1-ol + 5EO
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Constituent 11
Constituent 12
Constituent 13
Constituent 14
Constituent 15
Constituent 16
Constituent 17
Constituent 18
- Specific details on test material used for the study:
- SMILES:
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCOCCO
CCCCCCCCCCCCCCCCCCOCCO
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCOCCOCCOCCO
CCCCCCCCCCCCCCCCOCCOCCO
CCCCCCCCCCCCCCCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCOCCO
CCCCCCCCCCCCCCCCCCCCOCCO
CCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCO
Test animals
- Species:
- rat
- Sex:
- not specified
Administration / exposure
- Route of administration:
- oral: unspecified
Results and discussion
Effect levelsopen allclose all
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 3 023.15 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C18-ethoxylated (5EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 3 268.8 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C18-ethoxylated (4EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 5 892.06 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C18-ethoxylated (3EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 7 429.86 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C18-ethoxylated (2EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 6 648.1 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C18-ethoxylated (1EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 835.91 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C16-ethoxylated (5EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 332.35 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C16-ethoxylated (4EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 997.78 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C16-ethoxylated (3EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 6 744.06 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C16-ethoxylated (2EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 6 813.06 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C16-ethoxylated (1EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 4 106.45 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C20-ethoxylated (5EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 3 502.73 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C20-ethoxylated (4EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 5 744.9 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C20-ethoxylated (3EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 10 569.2 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C20-ethoxylated (2EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 13 376.5 mg/kg bw
- Remarks on result:
- other: constituent: Alcohol, C20-ethoxylated (1EO)
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 6 539.32 mg/kg bw
- Remarks on result:
- other: constituent: hexadecan-1-ol
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 4 587.58 mg/kg bw
- Remarks on result:
- other: constituent: octadecan-1-ol
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 8 456.13 mg/kg bw
- Remarks on result:
- other: constituent: icosan-1-ol
Any other information on results incl. tables
In EPA T.E.S.T., there are experimental data available for the constituents hexadecan-1-ol and octadecan-1 -ol. The LD50 values are 4997.03 and 20010.76 mg/kg, repectively.
Applicant's summary and conclusion
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The acute oral toxicity potential in rats is predicted by software EPA T.E.S.T (Toxicity Estimation Software Tool). The LD50 value of the registered substance is considered to be greater than 2000 mg/kg body weight.
- Executive summary:
The acute oral toxicity potential in rats is estimated by software EPA T.E.S.T. (Toxicity Estimation Software Tool). All main constituents were analyzed based on the chemical structures. The LD50 values of all main constituents of the registered substance are greater than 2000 mg/kg body weight. Therefore, the LD50 value of the registered substance is considered to be greater than 2000 mg/kg body weight.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
