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Partition coefficient

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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: 10236-47-2
SMILES: O4C(C)C(O)C(O)C(O)C4OC5C(O)C(O)C(CO)OC5Oc1cc(O)c2C(=O)CC(c3ccc(O)cc3)Oc2c1

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: O4C(C)C(O)C(O)C(O)C4OC5C(O)C(O)C(CO)OC5Oc1cc(O)c2C(=O)CC(c3ccc(O)cc3)Oc2c1
Key result
Type:
log Pow
Partition coefficient:
-0.52
Remarks on result:
other: calculated value.

KOWWIN predicted that the substance has a logKow = -0.52

Conclusions:
The calculated logKow of the test item is -0.52.
Executive summary:

The calculated logKow of the test item is -0.52 (EPI Suite, KOWWIN v1.68).

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. Perrissoud D, Testa B 1986. Arzneimittelforschung, 36(8), 1249-53. Shake-flask method. No further details provided on method.
GLP compliance:
not specified
Type of method:
flask method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.44
Remarks on result:
other: exp. database
Conclusions:
The experimental logKow of the test item is -0.44.
Executive summary:

According to EPI Suite v4.11 (experimental database match), the logKow of the test item is -0.44.

Description of key information

Weight of evidence. Accepted calculation method (EPI Suite KOWWIN v1.68). The logKow of the test item is -0.52. According to EPI Suite v4.11 experimental database match, the logKow of the test item is -0.44. Based on the available information, the logKow of the test item is -0.44.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.44
at the temperature of:
20 °C

Additional information

Weight of evidence. According to EPI Suite's KOWWIN v1.68 (accepted calculation method), the calculated logKow of the test item is -0.52.

According to EPI Suite v4.11 experimental database match (Perrissoud, 1986), the logKow of the test item is -0.44. Based on the available information, the logKow of the test item is -0.44.