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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 248-983-7 | CAS number: 28348-53-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 47.92 L/kg
- Remarks on result:
- other: Estimate from MCI
- Type:
- log Koc
- Value:
- 1.681 L/kg
- Remarks on result:
- other: Estimate from MCI
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicts a Koc value of 47.92 L/kg (log Koc 1.6805)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 47.92 L/kg (log Koc 1.6805)
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod. - Executive summary:
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod.
Reference
KOCWIN Program (v2.00) Results:
==============================
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
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.910
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6805
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000
Corrected Log Koc .................................. : 1.6805
Estimated Koc: 47.92 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -1.50
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.0954
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000
Corrected Log Koc .................................. : 0.0954
Estimated Koc: 1.246 L/kg <===========
Description of key information
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod.
Key value for chemical safety assessment
- Koc at 20 °C:
- 47.92
Additional information
The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod.
KOCWIN Program (v2.00) Results:
==============================
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
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.910
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6805
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000
Corrected Log Koc .................................. : 1.6805
Estimated Koc: 47.92 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -1.50
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.0954
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ............. : 0.0000
Corrected Log Koc .................................. : 0.0954
Estimated Koc: 1.246 L/kg <=====
[LogKoc: 1.6805]
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.
