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Partition coefficient

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Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance does not dissolve in water or in octanol
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
The test item showed a very low solubility in water in a solubility test according to OECD 105, under GLP (0.19 mg/L). According to column 2 of REACH Annex VII, the study does not need to be conducted if the test cannot be performed (the substance is almost insoluble in water).
Reason / purpose for cross-reference:
data waiving: supporting information
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. Shake-flask method, no further details provided.
GLP compliance:
not specified
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: supplied by Dr Pierre Courbat, Head of the Chemical Research Group, Zyma SA.

OTHER SPECIFICS:
- CAS No: 520-34-3
- SMILES: Oc1cc(O)c2C(=O)C=C(c3cc(O)c(OC)cc3)Oc2c1
Analytical method:
not specified
Key result
Type:
log Pow
Partition coefficient:
3.1
Remarks on result:
other: neutral species, pH not specified.
Conclusions:
The experimental logKow of the test item is 3.10.
Executive summary:

The partition coefficient of the test item was determined using the shake flask method. The logKow of the test item is 3.10.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
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: 520-34-3
SMILES: Oc1cc(O)c2C(=O)C=C(c3cc(O)c(OC)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: Oc1cc(O)c2C(=O)C=C(c3cc(O)c(OC)cc3)Oc2c1
Key result
Type:
log Pow
Partition coefficient:
2.67
Remarks on result:
other: calculated value.

KOWWIN predicted that the substance has a logKow = 2.67.

Conclusions:
The calculated logKow of the test item is 2.67.
Executive summary:

The calculated logKow of the test item is 2.67 (EPI Suite, KOWWIN v1.68).

Description of key information

Weight of evidence. Accepted calculation method (EPI Suite KOWWIN v1.68). The logKow of the test item is 2.67. According to EPI Suite v4.11 experimental database match, the logKow of the test item is 3.10. Based on the available information, the logKow of the test item is 3.10.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.1
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 2.67.
According to EPI Suite v4.11 experimental database match (Perrissoud, 1986), the logKow of the test item is 3.10. Based on the available information, the logKow of the test item is 3.10.