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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:
Substance is ionic so value can only be determiend by calculation method
Qualifier:
according to guideline
Guideline:
other: Calculation method
Version / remarks:
Calculation is the only way to determine a value
Deviations:
no
GLP compliance:
no
Other quality assurance:
other:
Type of method:
other: (Q)SAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. -3.912
Temp.:
20 °C
pH:
ca. 7
Remarks on result:
not measured/tested

Log Kow version 1.68 estimate

Type              Number                            Log Kow Fragment Description              Coefficient                     Value

Frag                     6                                          Aromatic Carbon                            0.2940                     1.7640

Frag                     2                                   -OH (hydroxy, aromatic attach)            -0.4802                    -0.9604

Frag                     1                               -SO2 -O (sulphonate, aromatic attach) -0.3650                    -0.3650

Factor                  1                     S-O-{Na, K, Li}[coeff *(1 +0.3*(NUM-1))] -4.5800                    -4.5800

Constant                                                                                                                                                  0.2290

Log Kow     -3.9124

Conclusions:
Log Kow calculated to be -3.91

Description of key information

Log Kow calculated to be -3.91

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.912
at the temperature of:
25 °C

Additional information