Sodium cumenesulphonate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 (WSKOW v1.42)

GLP compliance:

no

Remarks:

QSAR method

Type of method:

other: QSAR

Water solubility:

634 600 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

other: WSKOW v1.42

Overview of QSARs estimations onWater Solubility of sodium cumenesulphonate

 

 

Method	Results	Remarks	Reference
QSAR estimate	Water Sol: 634600 mg/L   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 WSKOW v1.42 Results Log Kow  (estimated)  :  -1.50 Log Kow (experimental):  not available from database Log Kow used by Water solubility estimates:  -1.50 Equation Used to Make Water Sol estimate:   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction       (used when Melting Point NOT available)      Correction(s):         Value      --------------------   -----       No Applicable Correction Factors   Log Water Solubility  (in moles/L) :  0.456   Water Solubility at 25 deg C (mg/L):  6.346e+005	Valid with restrictions (2); QSAR method; Estimated values

 

Conclusions:

Interpretation of results : very soluble (>1000 mg/L)
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) in water.

Executive summary:

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) ( >1000 mg/l) in water.

Description of key information

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) ( >1000 mg/l) in water.

Key value for chemical safety assessment

Water solubility:

634 600 mg/L

at the temperature of:

25 °C

Additional information

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) ( >1000 mg/l) in water.