Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 247-557-8 | CAS number: 26264-06-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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: (Q)SAR method with established scientific validity
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR model
- GLP compliance:
- no
- Remarks:
- not relevant
- Type of method:
- other: QSAR model
- Media:
- other: QSAR model
- Radiolabelling:
- no
- Test temperature:
- QSAR model
- Analytical monitoring:
- no
- Type:
- Koc
- Value:
- 7 699 L/kg
- Remarks on result:
- other: Estimate from Log Kow
- Type:
- log Koc
- Value:
- 3.886 L/kg
- Remarks on result:
- other: Estimate from Log Kow
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicts a Koc value of 7699 L/kg (log Koc 3.8864)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA.
The estimated adsorption coefficient was 7699 L/kg (log Koc 3.8864) - Executive summary:
The log of the adsorption coefficient(KOC) of Calcium dodecylbenzenesulphonatewas estimated to be log KOC = 3.8864 which is equal to a KOC value of 7699 using the KOCWIN v2.00 QSARmethod.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- 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:
- Calcium dodecylbenzenesulphonate is regarded with 12C-LAS.C12 LAS; Linear Alkylbenzene Sulfonate (LAS)) is a very close analogue of Calcium dodecylbenzenesulfonate (CAS No 26264-06-2, EC Number; 247-557-8) ) and read-across is valid.
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- A sorption-isotherm and the kinetics of adsorption and desorption of LAS to activated sludge were determined in batch experiments. Three different biodegradation tests were also carried out (an OECD 301F ready biodegradation test; a batch activated sludge [BAS] test; and a ¿by-pass¿ test developed to mimic condition of the pilot scale activated sludge plant).
- GLP compliance:
- no
- Type of method:
- HPLC estimation method
- Media:
- other: pilot-scale municipal activated sludge
- Radiolabelling:
- no
- Test temperature:
- 20 deg C
- Details on study design: HPLC method:
- The HPLC mobile phase consisted of a 16:85 (v/v) suprapur water/methanol mixture containing 12.3 g/L of sodium perchlorate. The HPLC column was operated at 20 deg C and a flow rate of 1ml/min. The column was preconditioned by rinsing with suprapur water for 45 min, followed by rinsing with mobile phase for another 45 min.
- Analytical monitoring:
- yes
- Details on sampling:
- At least every other day 24-h samples of 2.51 influent and 2.51 effluent were collected in PE bottles.
- Details on test conditions:
- The pilot-scale activated sludge plant consisted of a completely mixed aeration tank (490 L) and a secondary settler (280 L). The pH in the aeration tank was 7.2-7.4 which was controlled using automated NaOH and HCl. Total (sum of adsorbed and dissolved) LAS concentrations were determined using an HPLC method.
- Type:
- log Koc
- Value:
- 3.21 L/kg
- Temp.:
- 20 °C
- Remarks on result:
- other: C12 LAS
- Type:
- Koc
- Value:
- 2 360 L/kg
- Temp.:
- 20 °C
- Remarks on result:
- other: C12 LAS
- Adsorption and desorption constants:
- KP (sludge-water partition coefficient) = 3.21 g-1 VSS (correlation coefficient 0.991)
- Validity criteria fulfilled:
- yes
- Remarks:
- The log of the adsorption coefficient (KOC) of LAS-C12 was estimated to be log KOC = 3.21 which is equal to a KOC value of 2360
- Conclusions:
- The log of the adsorption coefficient (KOC) of LAS-C12 was estimated to be log KOC = 3.21 which is equal to a KOC value of 2360
Monitoring data showed consistently low LAS-C12 concentrations of 5–10 mg/L in the effluent of a pilotscale municipal activated sludge plant, irrespective of the influent concentration of LAS-C12 (2–12 mg/L) and of the sludge retent time(10 and 27 d). Sorption equilibrium was achieved rapidly, within 5-10 minutes. Desorption was less pronounced, but still reached rapid equilibration. The sludge-water partition coefficient Kp of 3,210 L/kg volatile suspended solids is reported. - Executive summary:
Monitoring data were collected in a pilot-scale municipal activated sludge plant to assess the fate of the C12-homologue of linear alkyl benzene sulfonate (LAS-C12). The pilot-plant was operated at influent LAS-C12 concentrations between 2 and 12 mg l(-1) and at sludge retention times of 10 and 27 days. Effluent and waste sludge concentrations varied between 5 and 10 microg l(-1) and between 37 and 69 microg g(-1) VSS, respectively. In the sludge samples only 2-8% was present as dissolved LAS-C12, whereas the remaining 92-98% was found to be adsorbed to the sludge. In spite of this high degree of sorption, more than 99% of the LAS-C12 load was removed by biodegradation, showing that not only the soluble fraction but also the adsorbed fraction of LAS-C12 is readily available for biodegradation. Sorption and biodegradation of LAS-C12 were also investigated separately. Sorption was an extremely fast and reversible process and could be described by a linear isotherm with a partition coefficient of 3.2 l g(-1) volatile suspended solids. From the results of biodegradation kinetic tests it was concluded that primary biodegradation of LAS-C12 cannot be described by a (growth) Monod model, but a secondary utilisation model should be used instead. The apparent affinity of the sludge to biodegrade LAS-C12 increased when the sludge was loaded with higher influent concentrations of LAS-C12.
Referenceopen allclose all
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 --------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI: --------------------- First Order Molecular Connectivity Index ........... : 21.781 Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.9543 Fragment Correction(s): 2 Miscellaneous S(=O) group .......... : -2.5960 Corrected Log Koc .................................. : 9.3583 Estimated Koc: 2.282e+009 L/kg <=========== Koc Estimate from Log Kow: ------------------------- Log Kow (User entered ) ......................... : 4.77 Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5635 Fragment Correction(s): 2 Miscellaneous S(=O) group .......... : 0.3229 Corrected Log Koc .................................. : 3.8864 Estimated Koc: 7699 L/kg <===========
Description of key information
The log of the adsorption coefficient(KOC) of Calcium dodecylbenzenesulphonate was estimated to be log KOC = 3.8864 which is equal to a KOC value of 7699 using the KOCWIN v2.00 QSARmethod.
Key value for chemical safety assessment
- Koc at 20 °C:
- 7 699
Additional information
The log of the adsorption coefficient(KOC) of Calcium dodecylbenzenesulphonate was estimated to be log KOC = 3.8864 which is equal to a KOC value of 7699 using the KOCWIN v2.00 QSARmethod.
KOCWIN Program (v2.00) Results:
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
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 21.781
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.9543
Fragment Correction(s):
2 Miscellaneous S(=O) group .......... : -2.5960
Corrected Log Koc .................................. : 9.3583
Estimated Koc: 2.282e+009 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 4.77
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5635
Fragment Correction(s):
2 Miscellaneous S(=O) group .......... : 0.3229
Corrected Log Koc .................................. : 3.8864
Estimated Koc: 7699 L/kg <=========
[LogKoc: 3.8864]
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
