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EC number: 248-289-4 | CAS number: 27176-87-0
Water solubility
Administrative data
Link to relevant study record(s)
- 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 (WATERNT(v.1.01))
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 9.136 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WATERNT(v.1.01)
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Substance is predicted by QSAR method to be slightly soluble( 9.1359 mg/l) with water - Executive summary:
A QSAR method predicts that the substance is slightly soluble (0.1 -100 mg/l) with water.
- 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:
- 0.703 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WSKOW v1.42
- Conclusions:
- Interpretation of results (migrated information): 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 ( 0.7032 mg/l) in water. - Executive summary:
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 0.1 -100 mg/l) in water.
- Endpoint:
- water solubility
- Type of information:
- other: published data
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Justification for type of information:
- Study well documented, meets generally accepted scientific principles, acceptable for assessment. Sodium dodecylbenzenesulfonate (CAS No. 25155-30-0, EC Number; 246-680-4) is a very close analogue of the dissociated acid because it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- GLP compliance:
- not specified
- Water solubility:
- 800 mg/L
- Temp.:
- 25 °C
- pH:
- 9
- Details on results:
- experimental for sodium dodecylbenzenesulfonate
- Conclusions:
- Interpretation of results: moderately soluble (100-1000 mg/L)
The substance is moderately soluble ( 800 mg/l) in water. - Endpoint:
- water solubility
- Type of information:
- other: published data
- 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
- Justification for type of information:
- Acceptable, well-documented publication/study report which meets basic scientific principles.Sodium dodecylbenzenesulfonate (CAS No. 25155-30-0, EC Number; 246-680-4) is a very close analogue of the dissociated acid because it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Solubility of commercial NaLAS was determined by slowly lowering the temperature in a Fisher Isotemp incubator over several days and recording the temperature at which the solutions first turned cloudy (cloud point). The solubility of the C12 narrow-distribution phenyl isomers was determined by heating a saturated solution to 70°C for 0.5-3 h and then cooling to 5°C. After equilibrating to room temperature overnight, the cloudy mixture was centrifuged, and the clear supernatant drawn off, weighed, and dehydrated to determine percentage solids. The percentage dissolved was then calculated from the weight loss to the supernatant
- GLP compliance:
- not specified
- Type of method:
- other: cloud point
- Water solubility:
- 100 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Temperature varied between 5-70°C.
- Details on results:
- pH not given. Temperature varied between 5-70°C.
Surface activity increased with increasing average alkyl chain length. Some decrease in surface tension was observed with increasing phenyl isomer number, but the range of phenyl isomer distribution of commercial products is not large enough to significantly alter the surface tension vs. log concentration plot. Increasing the average alkyl chain length of LAS decreases solubility (i.e., increases cloud point). The following table shows the critical micelle concentration (CMC) for various chain lengths LAS tested. - Conclusions:
- Interpretation of results: moderately soluble (100-1000 mg/L)
The substance is moderately soluble ( 100 mg/l) in water. Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate as a surrogate for benzene sulfonic acid, dodecyl- (27176-87-0) was determinated. Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4) is a very close analogue of the dissociated acid because it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution. - Executive summary:
Solubility of test substance was determined by measuring the cloud point and clear point. Solubility of individual components of the test substance were also measured. The test substance is moderately soluble in water.
Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4) is a very close analogue of the dissociated acid because it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
Referenceopen allclose all
Overview of QSARs estimations onWater Solubility of Dodecylbenzenesulphonic acid
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Solubility (mg/L) at 25 dec C = 9.1359 SMILES : O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)O CHEM : Benzenesulfonic acid, dodecyl- MOL FOR: C18 H30 O3 S1 MOL WT : 326.50 -------+-----+------------------------------------------- TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE -------+-----+------------------------------------------- Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213 Frag | 11 | -CH2- [aliphatic carbon] |-0.5370 | -5.9072 Frag | 4 | Aromatic Carbon (C-H type) |-0.3359 | -1.3435 Frag | 2 | Aromatic Carbon (C-substituent type) |-0.5400 | -1.0799 Frag | 1 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]| 3.8495 | 3.8495 Const | | Equation Constant | | 0.2492 Log Water Sol (moles/L) at 25 dec C = -4.5531 Water Solubility (mg/L) at 25 dec C = 9.1359
|
Valid with restrictions (2); QSAR method; Estimated values |
WATERNT(v.1.01) |
Overview of QSARs estimations onWater Solubility of Dodecylbenzenesulphonic acid
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Sol: 0.7032 mg/L
SMILES : O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)O CHEM : Benzenesulfonic acid, dodecyl- MOL FOR: C18 H30 O3 S1 MOL WT : 326.50 WSKOW v1.42 Results - Log Kow (estimated) : 4.78 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 4.78
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) : -5.667 Water Solubility at 25 deg C (mg/L): 0.7032
|
Valid with restrictions (2); QSAR method; Estimated values |
|
Chain length, isomer composition, dialkyltetralin sulfonate content |
CMC (g/L) |
C11 high 2-phenyl, low dialkyltetralinsulfonate |
0.120 |
C11 high 2-phenyl, high dialkyltetralinsulfonate |
0.120 |
C11 low 2-phenyl, low dialkyltetralinsulfonate |
0.120 |
C12 low 2-phenyl, low dialkyltetralinsulfonate |
0.105 |
C13 low 2-phenyl, low dialkyltetralinsulfonate |
0.038 |
Description of key information
The substance is moderately soluble ( 100 mg/l) in water. Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate as a surrogate for benzene sulfonic acid, dodecyl- (27176-87-0) was determinated. Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4) is a very close analogue of the dissociated acid because it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
Substance is predicted by QSAR method (EPI Suite v 4.1/WATERNTv 1.01) to be slightly soluble( 9.1359 mg/l) in water
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 0.7032 mg/l) in water.
Key value for chemical safety assessment
- Water solubility:
- 100 mg/L
- at the temperature of:
- 25 °C
Additional information
The substance is moderately soluble ( 100 mg/l) in water. Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate as a surrogate for benzene sulfonic acid, dodecyl- (27176-87-0) was determinated. Sodium dodecylbenzenesulfonate (CAS No.25155-30-0, EC Number; 246-680-4) is a very close analogue of the dissociated acid because it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
Substance is predicted by QSAR method (EPI Suite v 4.1/WATERNTv 1.01) to be slightly soluble( 9.1359 mg/l) in water
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 0.7032 mg/l) in water.
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