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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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

EPISUITE

2. MODEL (incl. version number)

KOWWIN (LOGKOW) Version 1.68

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

SMILES: c1ccc(cc1)P(c2ccccc2)(c3ccccc3)(CCCC)Br
CAS-No. 1779-51-7
MOL FOR: C22 H24 Br1 P1
MOL WT: 399.31
Water solubility: 22.3 g/L, measured value, for detailed information about the used value refer to the attached justification.

Name: n-Butyltriphenylphosphonium bromide

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information about the used model please refer to the attached justification.

5. APPLICABILITY DOMAIN
For detailed information about the used model please refer to the attached justification.

6. ADEQUACY OF THE RESULT
For detailed information about the used model please refer to the attached justification.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Software tool(s) used including version: The Estimation Programs Interface (EPI) SuiteTM v4.11
- Model(s) used: KOWWIN (LOGKOW) Version 1.68
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
0.891
Remarks on result:
other: EPI Suite KOWWIN (LOGKOW) Version 1.68
Conclusions:
log Pow: 0.891

Description of key information

0.891

Key value for chemical safety assessment

Log Kow (Log Pow):
0.891

Additional information

Calculation using EPI Suite model KOWWIN (LOGKOW) Versions 1.68