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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable
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:
QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR method. KOWWIN v1.68
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-5.08
Temp.:
25 °C
pH:
7
Details on results:
The standard error cited for the QSAR is 0.33.

Overview of QSARs estimations on Partition coefficient of Dipotassium oxide/ Potassium oxide

 

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate): -5.08

SMILES : KOK

CHEM  : Potash (potassium oxide)

MOL FOR: O1

MOL WT : 94.20

 

COEFF                                             VALUE

 -O- [oxygen, aliphatic attach] -1.2566 |

                                                             -1.2566

 misc-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |-2.7000**|

                                                              -4.0500

 Const |    | Equation Constant                                        

                                                              0.2290

 An estimated coefficient used          

                                        Log Kow  = -5.0776

Valid with restrictions (2); QSAR method;

Estimated values

KOWWIN (v.1.68)

 

Conclusions:
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -5.08 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -5.08 for this substance.

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -5.08  for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
-5.08
at the temperature of:
25 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -5.08 for this substance.