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Physical & Chemical properties

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:
accepted calculation method
Justification for type of information:
1. SOFTWARE

QSAR Toolbox 4.1

2. MODEL (incl. version number)
log Kow (EPISUITE)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

[Ti+4].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-]

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Prediction approach: External SAR/QSAR

The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006.

Reference:
Composition 0
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Type of method:
other: External SAR/QSAR
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Type:
log Pow
Partition coefficient:
2.85
Remarks on result:
not measured/tested
Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance decomposes

Description of key information

This endpoint study can be waived as the study does not need to be conducted because the substance decomposes. An estimated value with the QSAR Toolbox is provided instead.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.84
at the temperature of:
25 °C

Additional information