Sodium dodecylbenzenesulfonate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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.

Reference 2

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.