Registration Dossier
Registration Dossier
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EC number: 918-205-7 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
Reference
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
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