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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of the test material: sodium 2-[(1-oxododecyl)amino]ethanesulphonate / Sodium lauroyl taurate
- IUPAC name: sodium 2-[(1-oxododecyl)amino]ethanesulphonate
- Molecular formula: C14H29NO4S.Na
- Molecular weight: 329.4342 g/mol
- Smiles: CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
- Inchi : 1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1
- Substance type: Organic
- Physical state : Solid white powder
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
194.1 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 2.2880 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : CCCCCCCCCCCC(=O)NCCS(=O)(=O)O([Na])

CHEM  :

MOL FOR: C14 H28 N1 O4 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 ........... : 9.455

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5284

Fragment Correction(s):

1  N-CO-C (aliphatic carbon) ............ : -1.0277

1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127

1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000

Corrected Log Koc .................................. : 2.2880

 

Estimated Koc: 194.1 L/kg  <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) was estimated using EPI suite KOCWIN Program (v2.00) as 194.1 L/kg (log Koc= 2.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate has low sorption to soil and therefore have moderate migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) was estimated using EPI suite KOCWIN Program (v2.00) as 194.1 L/kg (log Koc= 2.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate has low sorption to soil and therefore have moderate migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) was estimated using EPI suite KOCWIN Program (v2.00) as 194.1 L/kg (log Koc= 2.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate has low sorption to soil and therefore have moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
194.1

Additional information

Two different predicted data for the target compound of sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point which are summarized as below.

The Soil Adsorption Coefficient i.e. Koc value of test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS No. 70609-66-4) was estimated using EPI suite KOCWIN Program (v2.00) as 194.1 L/kg (log Koc= 2.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate has low sorption to soil and therefore have moderate migration potential to ground water.

Another predicted Soil Adsorption Coefficient i.e Koc value of test substance sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no. 70609-66-4) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module as Koc 1.0 dimensionless (log Koc= 0.0). This log Koc value indicates that the test substance sodium 2-[(1-oxododecyl)amino]ethanesulphonate has negligible sorption to soil and therefore have rapid migration potential to groundwater.

In a supporting weight of evidence study from Hazardous Substance Data Bank (HSDB, 2017) the Koc value for read across chemical epsilon.-Caprolactam (CAS no.105-60-2) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 57 dimensionless and log Koc is 1.7558 this log Koc value suggests that epsilon.-Caprolactam is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.

In another supporting weight of evidence study from same source as mentioned above (HSDB, 2017) the Koc value for read across chemical Lauric diethanolamide (CAS no.120-40-1) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 52 dimensionless and log Koc is 1.7160 this log Koc value suggests that Lauric diethanolamide is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.

On the basis of above results for target chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no. 70609-66-4) (from EPI suite and ACD labs 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test substance sodium 2-[(1-oxododecyl)amino]ethanesulphonate ranges from 0 to 2.288 indicating that the chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.

[LogKoc: 2.288]

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