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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:
4.77
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 Calcium dodecylbenzenesulphonate/ Benzenesulfonic acid, dodecyl-, calcium salt

Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12

 

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate):4.77

 

 COEFF | VALUE

 -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

-CH2-  [aliphatic carbon]               | 0.4911 | 5.4021

 -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Const |    | Equation Constant                     | 0.2290

                                                  Log Kow  =  4.7698

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 4.77 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.
Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12
Partition co-efficient (logKow) of 1.96 for sodium dodecylbenzenesulfonate (experimental ) .

Key value for chemical safety assessment

Log Kow (Log Pow):
4.77
at the temperature of:
25 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.

Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12

Partition co-efficient (logKow) of 1.96 for sodium dodecylbenzenesulfonate (experimental ) .