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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Administrative data

Endpoint:
acute toxicity: oral
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2019
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

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.- (QSPR model adapted specifically from OECD test guideline 401)
Principles of method if other than guideline:
The purpose of the in silico study was to predict the Acute Oral Toxicity of the test item - multiconstituent containing Methyl Linolenate, Methyl linoleate and Methyl oleate. This prediction was performed using the Danish QSAR Database and the ACDLabs model for Acute Oral toxicity in Rats.
Test type:
other: QSAR prediction value

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate
EC Number:
206-102-3
EC Name:
Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate
Cas Number:
301-00-8
Molecular formula:
C19H32O2
IUPAC Name:
methyl octadeca-9,12,15-trienoate
Constituent 2
Chemical structure
Reference substance name:
Methyl linoleate
EC Number:
203-993-0
EC Name:
Methyl linoleate
Cas Number:
112-63-0
Molecular formula:
C19H34O2
IUPAC Name:
methyl octadeca-9,12-dienoate
Constituent 3
Chemical structure
Reference substance name:
Methyl oleate
EC Number:
203-992-5
EC Name:
Methyl oleate
Cas Number:
112-62-9
Molecular formula:
C19H36O2
IUPAC Name:
methyl (Z)-octadec-9-enoate
impurity 1
Chemical structure
Reference substance name:
Methyl palmitate
EC Number:
203-966-3
EC Name:
Methyl palmitate
Cas Number:
112-39-0
Molecular formula:
C17H34O2
IUPAC Name:
methyl palmitate
Test material form:
liquid
Specific details on test material used for the study:
SMILES:
* Methyl Linolenate: O=C(OC)CCCCCCCC=CCC=CCC=CCC
* Methyl Linoleate: O=C(OC)CCCCCCCC=CCC=CCCCCC
* Methyl oleate: O=C(OC)CCCCCCCC=CCCCCCCCC

Test animals

Species:
rat
Strain:
not specified
Sex:
not specified
Details on test animals or test system and environmental conditions:
QSAR predicted value with Danish QSAR Database

Administration / exposure

Route of administration:
other: QSAR predicted value
Vehicle:
other: QSAR predicted value

Results and discussion

Effect levelsopen allclose all
Key result
Sex:
not specified
Dose descriptor:
LD50
Effect level:
ca. 4 500 mg/kg bw
Based on:
not specified
Remarks on result:
other: Mixture
Remarks:
QSAR predicted value
Key result
Sex:
not specified
Dose descriptor:
LD50
Effect level:
ca. 6 000 mg/kg bw
Based on:
not specified
Remarks on result:
other: Methyl Linolenate
Remarks:
QSAR predicted value
Key result
Sex:
not specified
Dose descriptor:
LD50
Effect level:
ca. 4 500 mg/kg bw
Based on:
not specified
Remarks on result:
other: Methyl Linoleate
Remarks:
QSAR predicted value
Key result
Sex:
not specified
Dose descriptor:
LD50
Effect level:
ca. 12 000 mg/kg bw
Based on:
not specified
Remarks on result:
other: Methyl oleate
Remarks:
QSAR predicted value

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
The final Acute Oral Toxicity (Oral Rat LD50) predicted for the mixture of Methyl Linolenate, Methyl linoleate and Methyl oleate assigned by the study investigator is 4500 mg/kg bw. The prediction associated with the worst case among the three constituents was assigned to the mixture.