Registration Dossier
Registration Dossier
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EC number: 210-800-3 | CAS number: 623-51-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- 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
- Justification for type of information:
- Documentation about the justification is provided in attachment (See Supporting information). The reliability assessment of the prediction is presented in the attached document as well (QPRF). QSAR model reporting format is shown in the QMRF file attached.
Data source
Reference
- Reference Type:
- other: QSAR model
- Title:
- VEGA in silico platform
- Year:
- 2 021
- Bibliographic source:
- LoP Meylan v.1.1.4.- Meylan, W.M. and P.H. Howard, Atom/fragment contribution method for estimating octanolwater partition coefficients. 1995, J. Pharm. Sci. 84: 83-92.),
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ethyl mercaptoacetate
- EC Number:
- 210-800-3
- EC Name:
- Ethyl mercaptoacetate
- Cas Number:
- 623-51-8
- Molecular formula:
- C4H8O2S
- IUPAC Name:
- ethyl 2-sulfanylacetate
Constituent 1
- Specific details on test material used for the study:
- O=C(OCC)CS
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.81
Any other information on results incl. tables
The prediction was deemed to be reliable on the basis of the parameters listed above. The molecule falls into the applicability domain of the model.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient (LogPow) of the substance was predicted to be 0.81.
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