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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Reason / purpose for cross-reference:
reference to other study
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Principles of method if other than guideline:
The partition coefficient was estimated by measuring the solubility of the test substance in the pure solvents.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
-1.42
Temp.:
20 °C
pH:
>= 6.2
Details on results:
The Log kow of Guanidine thiocyanate is calculated to be -1.11 based on solubility in n-octanol and water.
Conclusions:
The Log kow of Guanidine thiocyanate is calculated to be -1.5 based on solubility in n-octanol and water at 20 °C.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification
Justification for type of information:
1. SOFTWARE
EPIWIN

2. MODEL (incl. version number)
KOWWIN 1.67
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : NC(N)=N(H)(H)SC(#N)
CHEM : Thiocyanic acid, compd. with guanidine (1:1)
CAS NUM: 000593-84-0
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:
- Unambiguous algorithm:
- Defined domain of applicability:
- 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:
- 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]
Principles of method if other than guideline:
QSAR, KOWWIN 1.67
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. -4.04
Remarks on result:
other: Temperature and pH not given.
Details on results:
Temperature and pH not given.
Conclusions:
The log Kow was estimated to be -4.04 using QSAR (KOWWIN 1.67)

Description of key information

The Log kow of Guanidine thiocyanate is calculated to be -1.42 based on solubility in n-octanol and water at 20 °C.


Further, the log Kow was estimated to be -4.04 using QSAR (KOWWIN 1.67)


 


The calculated value of -1.5 based on solubility in n-octanol and water was used for safety assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.42
at the temperature of:
20 °C

Additional information