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Partition coefficient

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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:
3
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 Sodium dodecylbenzenesulfonate/ Benzenesulfonic acid, dodecyl-, sodium salt/ Dodecylbenzenesulfonic acid, sodium salt 

 

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate):3.00

 

 

SMILES : O([Na])S(=O)(=O)c1ccc(cc1)CCCCCCCCCCCC

CHEM  : Benzenesulfonic acid, dodecyl-, sodium salt

MOL FOR: C18 H29 O3 S1 Na1

MOL WT : 348.48

 

COEFF | VALUE

 -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021

 Aromatic Carbon                            | 0.2940 | 1.7640

 -SO2-O [sulfonate, aromatic attach]      |-0.3650 | -0.3650

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

  Equation Constant                        |        | 0.2290

 

                                    Log Kow  =  2.9974

 

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 3 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3 for this substance.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.96
Temp.:
25 °C
pH:
7
Details on results:
experimental for sodium dodecylbenzenesulfonate
Conclusions:
Partition co-efficient (logKow) of 1.96 for sodium dodecylbenzenesulfonate .

Description of key information

Partition co-efficient (logKow) of 1.96 for sodium dodecylbenzenesulfonate (experimental ) .
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.96
at the temperature of:
25 °C

Additional information

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

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3 for this substance.