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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
Exp. database match by EPI Suite, EPA (USA) v4.11. No details provided on method.
GLP compliance:
not specified
Type of method:
other: not specified.
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
0.48
Remarks on result:
other: temperature and pH not specified.
Conclusions:
The test item has a log Kow = 0.48.
Executive summary:

According to EPI Suite v4.11 experimental database match (Hansch et al., 1995), the test item has a log Kow = 0.48.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
Data from peer reviewed handbook. No data provided on the method.
GLP compliance:
not specified
Type of method:
other: not specified.
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.22
Remarks on result:
other: No further data.
Conclusions:
The log Pow of the test item is -0.22.
Executive summary:

According to the dictionary of substance and their effects (peer reviewed handbook data), the log Pow of the test item is -0.22.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
Data from peer reviewed handbook. No data provided on the method.
GLP compliance:
not specified
Type of method:
other: not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.22
Remarks on result:
other: No data on pH or temperature.
Conclusions:
The log Pow of the test item is -0.22.
Executive summary:

According to the Handbook of Environmental data on organic chemicals (peer reviewed handbook data), the log Pow of the test item is -0.22.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 504-29-0
SMILES: n(c(N)ccc1)c1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI Suite, EPA (USA) v4.11 / KOWWIN v1.68:
Meylan, W. M and P. H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 32-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- SMILES: n(c(N)ccc1)c1
Key result
Type:
log Pow
Partition coefficient:
0.53
Temp.:
25 °C
Remarks on result:
other: calculated value, pH not specified.
Details on results:
Calculation. pH not specified.

KOWWIN predicted that the substance has a logKow = 0.53

Conclusions:
The calculated log Kow of the test item is 0.53.
Executive summary:

EPI Suite calculation method for the partition coefficient was used ( KOWWIN v1.68). According to this method, the partition coefficient of the test item at 25ºC was calculated to be 0.53.

Description of key information

Weight of evidence. Based on the available data and following a worst case scenario approach, the log Kow of the test item is 0.53.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.53

Additional information

Weight of evidence: The following data was available for the test item: According to Hansch et al. (1995) (peer reviewed handbook data), the test item has a log Kow = 0.48. According to the dictionary of substance and their effects (peer reviewed handbook data), the log Kow of the test item is -0.22. According to the Handbook of Environmental data on organic chemicals (peer reviewed handbook data), the log Kow of the test item is -0.22. Furthermore, EPI Suite calculation method for the partition coefficient was used (KOWWIN v1.68, accepted calculation method). According to this method, the partition coefficient of the test item at 25ºC was calculated to be 0.53. The highest value is taken as a worst-case scenario.