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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
19.10.2015
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:
1. SOFTWARE
QSAR Toolbox 3.3.0.132

2. MODEL (incl. version number)
"log Kow (EPISUITE)"

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CN1CC(=O)N=C1N

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: Partition Coefficient: N-Octanol/Water
- Unambiguous algorithm: Prediction from existing (Q)SAR model
- Defined domain of applicability: n.a.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: n.a.
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: Episuite
- Model(s) used: log Kow (EPISUITE)
- Model description: Prediction from existing (Q)SAR model
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
GLP compliance:
not specified
Type of method:
other: QSAR calculation
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-1.77
Remarks on result:
other: QSAR calculation with EpiSuite
Type:
log Pow
Partition coefficient:
-1.29
Remarks on result:
other: QSAR calculation with Multicase
Conclusions:
The partition coefficient of Creatinine was calculated to be -1.77 (EPISuite), -1.29 (Multicase) and -074 (Vega).
Executive summary:

The partition coefficient of Creatinine was calculated to be -1.77 (EPISuite), -1.29 (Multicase) and -0.74 (Vega).

Description of key information

The partition coefficient of Creatinine was published as experimental result in Estimated Programs Interface (EPI) Suite TM, US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC):
Log Kow = -1.76
This value was confirmed by different QSAR calculations. The partition coefficient of Creatinine was calculated to be -1.77 (EPISuite), -1.29 (Multicase) and -074 (Vega).
Therefore a log Kow = -1.76 was considered for all further evaluations.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.76

Additional information

The partition coefficient of Creatinine was published as experimental result in Estimated Programs Interface (EPI) Suite TM, US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC):

Log Kow = -1.76

This value was confirmed by different QSAR calculations. The partition coefficient of Creatinine was calculated to be -1.77 (EPISuite), -1.29 (Multicase) and -074 (Vega).

Therefore a log Kow = -1.76 was considered for all further evaluations.