Registration Dossier
Registration Dossier
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EC number: 222-940-2 | CAS number: 3674-09-7
Toxicity to reproduction: other studies
Administrative data
- Endpoint:
- toxicity to reproduction: other studies
- Remarks:
- VEGA QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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:
- other: VEGA Report for model Developmental/Reproductive Toxicity library (PG) 1.0.0
- Title:
- Estrogen Receptor-mediated effect (IRFMN/CERAPP) 1.0.0
- Year:
- 2 018
- Bibliographic source:
- VEGA software. Istituto Di Ricerche Farmacologiche Mario Negri.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- not applicable
Test material
- Reference substance name:
- Methyl 2,3-dichloropropionate
- EC Number:
- 222-940-2
- EC Name:
- Methyl 2,3-dichloropropionate
- Cas Number:
- 3674-09-7
- Molecular formula:
- C4H6Cl2O2
- IUPAC Name:
- methyl 2,3-dichloropropanoate
- Test material form:
- liquid
- Details on test material:
- Liquid colourless to yellow
Constituent 1
Results and discussion
Any other information on results incl. tables
Prediction is NON-active
Global AD Index
AD index = 0.898
Explanation: the predicted compound is into the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.807
Explanation: strongly similar compounds with known experimental value in the training set have been found.
Accuracy of prediction for similar molecules
Accuracy index = 1
Explanation: accuracy of prediction for similar molecules found in the training set is good.
Concordance for similar molecules
Concordance index = 1
Explanation: similar molecules found in the training set have experimental values that agree with the predicted value.
Atom Centered Fragments similarity check
ACF index = 1
Explanation: all atom centered fragment of the compound have been found in the compounds of the training set.
Applicant's summary and conclusion
- Conclusions:
- The substance has been predected by model Estrogen Receptor-mediated effect (IRFMN/CERAPP) 1.0.0 as NON-active.
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