Registration Dossier
Registration Dossier
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EC number: 218-159-1 | CAS number: 2057-49-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Structure-based reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA) and included in the OECD (Q)SAR Toolbox.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No test material used
CAS: 2057-49-0
SMILES: n(ccc(c1)CCCc(cccc2)c2)c1 - Key result
- Type:
- log Pow
- Partition coefficient:
- 4.04
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR
- Remarks:
- estimated
- Conclusions:
- The log Kow for the substance was estimated at 4.04 using the QSAR KOWWIN v1.42 in EPI-Suite v.4.11.
Reference
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 318.5 mg/L
SMILES : n(ccc(c1)CCCc(cccc2)c2)c1
CHEM : Pyridine, 4-(3-phenylpropyl)-
MOL FOR: C14 H15 N1
MOL WT : 197.28
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.04
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 4.04
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
Pyridine, alkyl 1.300
Log Water Solubility (in moles/L) : -2.792
Water Solubility at 25 deg C (mg/L): 318.5
Description of key information
4.04 (est.)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.04
- at the temperature of:
- 25 °C
Additional information
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