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EC number: 223-151-6 | CAS number: 3749-87-9
Developmental toxicity / teratogenicity
Administrative data
- Endpoint:
- developmental toxicity
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The prediction was performed by a valid QSAR model and appears to be reliable as the substance is included in the applicability domain of the model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- Developmental Toxicity model (CAESAR) (version 2.1.4)
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research.
- Bibliographic source:
- VegaNIC v.1.0.6
- Report date:
- 2013
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the developmental toxicity.
Test material
- Reference substance name:
- Methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate
- EC Number:
- 223-151-6
- EC Name:
- Methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate
- Cas Number:
- 3749-87-9
- Molecular formula:
- C29H46O7
- IUPAC Name:
- methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate
- Reference substance name:
- UD-02
- IUPAC Name:
- UD-02
- Details on test material:
- SMILE:O=C(OC1CCC2(C)C4C(C(OC(=O)C)CC2C1)C3CCC(C(C)CCC(=O)OC)C3(C)C(O)C4)C
InChI=1/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3
Constituent 1
Constituent 2
Results and discussion
Results (fetuses)
Fetal abnormalities
- Abnormalities:
- not specified
Overall developmental toxicity
- Developmental effects observed:
- not specified
Any other information on results incl. tables
Model assessment
the prediction is considered as reliable considering the following issues:
- quite similar compounds with known experimental value in the training set have been found;
- the similar molecules found in the training set have experimental values that agree with the predicted value;
- the accuracy of prediction for similar molecules found in the training set is good;
- all atom centered fragment of the compound have been found in the compounds of the training set;
-descriptors for this compound have values inside the descriptor range of the compounds of the training set.
Details are provided in attachment on the section: "attached full study report".
Applicant's summary and conclusion
- Conclusions:
- Prediction is Toxicant, the result appears reliable.
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