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Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

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 1.66, recalculation with version 1.68 gives an identical result

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

SMILES : c1ccc(cc1)P(c2ccccc2)(c3ccccc3)(CC)I
CAS-No. 4736-60-1
MOL FOR: C20 H20 I1 P1
MOL WT : 418.26
Name : Ethyltriphenylphosphonium iodide

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 1.66, recalculation with 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:
0.324
Temp.:
25 °C
Remarks on result:
other: EPI Suite KOWWIN (LOGKOW) Version 1.66, recalculation with version 1.68 gives an identical result
Conclusions:
log Pow: 0.324

Description of key information

logPow 0.324

Key value for chemical safety assessment

Log Kow (Log Pow):
0.324

Additional information

Calulation using EPI Suite model KOWWIN (LOGKOW) Versions 1.66. Recalculation with model version 1.68 gives an identical result.