Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
KOWWIN (LOGKOW(R))

2. MODEL (incl. version number)
V. 1.65

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- SMILES: S(SC1CCCCC(=O)O)CC1
- Formular: C8H14O2S2
- Mol WT: 206.32

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: Log Kow
- Unambiguous algorithm: Fragments
- Defined domain of applicability: na
- Appropriate measures of goodness-of-fit and robustness and predictivity: na
- Mechanistic interpretation: na

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: na
- Structural and mechanistic domains:
-CH2- (aliphatic carbon)
-CH (aliphatic carbon)
-COOH (acid, aliphatic attach)
-SS- (disulfide)
- Similarity with analogues in the training set: na
- Other considerations (as appropriate): na

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2000
Report Date:
2000

Materials and methods

Test guideline
Qualifier:
no guideline required
Version / remarks:
QSAR calculation
Principles of method if other than guideline:
The QSAR-Method estimates the log n-octanol/water partition coefficient (log Pow) of organic chemicals using an atom/fragment conmtribution method developed at SRC.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
impurity
Type:
impurity
Test material form:
solid: bulk
Details on test material:
This composition is the usual techical grade of AlzChem AG. It will be used when test substance has this composition (or is very closed) or no specific information is available
Specific details on test material used for the study:
calculation

Study design

Analytical method:
other: QSAR

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
ca. 3.397
Remarks on result:
not determinable because of methodological limitations
Remarks:
QSAR calculation

Applicant's summary and conclusion

Conclusions:
Calculated Log Kow = 3.3972
Executive summary:

Calculated Log Kow = 3.3972