Sodium cumenesulphonate

Partition coefficient

Link to relevant study record(s)

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:

-1.5

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 cumenesulphonate

 

Method	Results	Remarks	Reference
QSAR estimate	Log Kow(version 1.68 estimate): -1.50 SMILES : O([Na])S(=O)(=O)c1ccc(cc1)C(C)C CHEM   : Benzenesulfonic acid, (1-methylethyl)-, sodium salt MOL FOR: C9 H11 O3 S1 Na1 MOL WT : 222.24 TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION          COEFF  |  VALUE Frag  |  2  |  -CH3    [aliphatic carbon]                | 0.5473  |  1.0946 Frag  |  1  |  -CH     [aliphatic carbon]                | 0.3614  |  0.3614 Frag  |  6  |  Aromatic Carbon                           | 0.2940  |  1.7640 Frag  |  1  |  -SO2-O [sulfonate, aromatic attach]       |-0.3650  | -0.3650 Factor|  1  |  S-O-{Na,K,Li}   [coef*(1+0.3*(NUM-1))]    |-4.5800  | -4.5800 Const |     |  Equation Constant                         |         |  0.2290                                                         Log Kow   =  -1.4960	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 -1.50 for this substance.

Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.50 for this substance.

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.50 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.5

at the temperature of:

25 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.50 for this substance.