Registration Dossier
Registration Dossier
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EC number: 247-557-8 | CAS number: 26264-06-2
Water solubility
Administrative data
Link to relevant study record(s)
- 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
- 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
Reference
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
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Valid with restrictions (2); QSAR method; Estimated values |
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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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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