Sulphoacetic acid

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

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:

KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: estimation

Media:

soil

Specific details on test material used for the study:

- Name of test material (as cited in study report): Sulfoacetic acid
- Molecular formula: C2H4O5S
- Molecular weight: 140.115 g/mol
- Substance type: organic
- Physical state: solid
- Smiles: S(CC(O)=O)(O)(=O)=O
- InChI: 1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

Radiolabelling:

not specified

Test temperature:

25 deg C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

1 L/kg

Temp.:

25 °C

Remarks on result:

other: Estimated via MCI method

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : S(CC(=O)(O))(O)(=O)=O

CHEM :

MOL FOR: C2 H4 O5 S1

Koc may be sensitive to pH!

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 3.417

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.3808

Fragment Correction(s):

* Organic Acid (-CO-OH) ............... : -1.6249

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

Corrected Log Koc .................................. : -1.2441

Over Correction Adjustment to Lower Limit Log Koc ... : 0.0000

Estimated Koc: 1 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of Sulfoacetic acid (CAS No: 123-43-3) was estimated using EPI suite KOCWIN Program (v2.00) as 1 L/kg(log Koc=0.0) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Sulfoacetic acid (CAS No: 123-43-3) has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of Sulfoacetic acid (CAS No: 123-43-3) was estimated using EPI suite KOCWIN Program (v2.00) as 1 L/kg(log Koc=0.0)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Sulfoacetic acid (CAS No: 123-43-3) has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of Sulfoacetic acid (CAS No: 123-43-3) was estimated using EPI suite KOCWIN Program (v2.00) as 1 L/kg(log Koc=0.0)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Sulfoacetic acid (CAS No: 123-43-3) has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

1

Additional information

Various predicted data for the target compound Sulphoacetic acid (CAS No. 123 -43 -3) were reviewed for the adsorption end point which are summarized as below:

In a prediction done using KOCWIN Program ( v.2.00) of Estimation Program Interface( EPI suite, 2017) the Soil Adsorption Coefficient i.e Koc value of Sulfoacetic acid (CAS No: 123-43-3) estimated was 1 L/kg(log Koc=0.0) by means of MCI method at 25 deg.C.

The Soil Adsorption Coefficient i.e Koc value of test substance Sulphoacetic acid ( CAS no. 123 -43 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). program as Koc 1 (log Koc= 0).

Additionally, the soil adsorption co-efficient i.e.,  Koc value of test chemical Sulphoacetic acid (CAS no. 123 -43 -3) was estimated to be 1 ( log Koc =0) at pH 1-10 at temperature 25 deg. by using Sci Finder database( American Chemical Society (ACS) 2017)

In another prediction done using Chemspider-ACD/Phy chem suite ( 2017) the soil adsorption co-efficient i.e., Koc value of test substance Sulphoacetic acid ( CAS no. 123 -43 -3) was estimated to be 1 ( log Koc=0) at pH 5.5 and 7.4 and temperature 25 deg.C

And by using CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the adsorption coefficient i.e KOC for test substance Sulphoacetic acid (CAS no. 123 -43 -3) was estimated to be 4.51 L/kg (log Koc = 0.65) .The predicted KOC result based on the 5 OECD principles.

On the basis of above overall results for target chemical Sulphoacetic acid (from EPI suite, ACD labs,SciFinder, ChemSpider database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance Sulphoacetic acid ranges from 1 to 4.51 indicating that the test chemical sulphoacetic acid has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.

[LogKoc: 0.0]