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Water solubility

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Reference
Endpoint:
water solubility
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 (WSKOW v1.42)
GLP compliance:
no
Remarks:
QSAR method
Type of method:
other: QSAR
Water solubility:
0.853 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: WSKOW v1.42

Overview of QSARs estimations onWater Solubility 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

                Water Sol: 0.8527 mg/L

 

SMILES : CCCCCCCCCCCCc1ccc(S(=O)(=O)O[Ca]OS(=O)(=O)c2ccc(CCCCCCCCCCCC)cc2)cc1

CHEM : Benzenesulfonic acid, dodecyl-, calcium salt

MOL FOR: C36 H58 O6 S2 Ca1

MOL WT : 691.06

WSKOW v1.42 Results

Log Kow (estimated) : 14.13

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 1.96 (user entered)

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) : -5.909

Water Solubility at 25 deg C (mg/L): 0.8527

 

 

Valid with restrictions (2);

QSAR method;

Estimated values

 

 

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 0.8527 mg/l) in water.
Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12
Executive summary:

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 0.8527 mg/l) ( 0.1 -100 mg/l) in water.Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12

Description of key information



    

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 0.8527 mg/l) ( 0.1 -100 mg/l) in water.Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12

Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate was determinated.

Key value for chemical safety assessment

Water solubility:
0.853 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 slightly soluble ( 0.8527 mg/l) ( 0.1 -100 mg/l) in water.Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12

Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate was determinated.

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