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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 (3.98 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:
data waiving: supporting information
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: 13241-33-3
SMILES: c42OC(c3cc(O)c(OC)cc3)CC(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5OC1OC(C)C(O)C(O)C1O)c2

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:
- CAS No: 13241-33-3
- SMILES: c42OC(c3cc(O)c(OC)cc3)CC(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5OC1OC(C)C(O)C(O)C1O)c2
Key result
Type:
log Pow
Partition coefficient:
-0.69
Remarks on result:
other: calculated value.

KOWWIN predicted that the substance has a logKow = -0.69

Conclusions:
The calculated logKow of the test item is -0.69.
Executive summary:

The calculated logKow of the test item is -0.69 (EPI Suite, KOWWIN v1.68).

Description of key information

Key study. Accepted calculation method (EPI Suite KOWWIN v1.68). The logKow of the test item is -0.69.

Data waiving (study technically not feasible): 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).

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.69
at the temperature of:
20 °C

Additional information

Key study. According to EPI Suite's KOWWIN v1.68 (accepted calculation method), the calculated logKow of the test item is -0.69.

Data waiving (study technically not feasible): 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).