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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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
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 test material (as cited in study report): 1,3-thiazolidine-2,4-dione
- Molecular formula: C3H3NO2S
- Molecular weight: 117.1277 g/mol
- Substance type: organic
- Physical state: Solid
- Smiles notation: C1C(=O)NC(=O)S1
- InChl: 1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
2.117 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 0.3258 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(NC(=O)C1)S1

CHEM : 2,4-Thiazolidinedione

MOL FOR: C3 H3 N1 O2 S1

MOL WT : 117.12

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 3.288

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.3137

Fragment Correction(s):

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

1 Carbamate (N-CO-O) or (N-CO-S) ....... : -0.9601

Corrected Log Koc .................................. : 0.3258

Estimated Koc: 2.117 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The estimated soil adsorption coefficient i.e Koc value of 1,3-thiazolidine-2,4-dione was 2.117 L/kg (log Koc=0.3258) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,3-thiazolidine-2,4-dione has a negligible sorption to soil and sediment, rapid migration to ground water.
Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical

1,3-thiazolidine-2,4-dione (CAS No. 2295 -31 -0). The soil adsorption coefficient i.e Koc value of 1,3-thiazolidine-2,4-dione was estimated to be 2.117 L/kg (log Koc= 0.3258)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,3-thiazolidine-2,4-dione has a negligible sorption to soil and sediment, rapid migration to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical

1,3-thiazolidine-2,4-dione (CAS No. 2295 -31 -0). The soil adsorption coefficient i.e Koc value of 1,3-thiazolidine-2,4-dione was estimated to be 2.117 L/kg (log Koc= 0.3258)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,3-thiazolidine-2,4-dione has a negligible sorption to soil and sediment, rapid migration to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
2.117

Additional information

Various predicted data for the target compound 1,3-thiazolidine-2,4-dione(CAS No. 2295-31-0) and experimental study for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,3-thiazolidine-2,4-dione (CAS No. 2295 -31 -0). The soil adsorption coefficient i.e Koc value of 1,3-thiazolidine-2,4-dione was estimated to be 2.117 L/kg (log Koc= 0.3258)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,3-thiazolidine-2,4-dione has a negligible sorption to soil and sediment, rapid migration to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 1,3-thiazolidine-2,4-dione was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH range 1-4 as Koc 12.1, at pH 5, 6, 7 was estimated to be 11.8, 9.24 and 3.01 and at pH range 8-14 as Koc approx. 1 (Log Koc ranges from 0.5 ± 1.0 to 1.1 ± 1.0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance has a negligible sorption to soil and therefore have a rapid migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017), the Soil Adsorption Coefficient i.e Koc value of test substance 1,3-thiazolidine-2,4-dione (CAS no. 2295 -31 -0) was estimated. The adsorption coefficient (Koc) value of test substance 1,3-thiazolidine-2,4-dione was estimated to be 14.59 (log Koc = 1.164) at pH 5.5 and 1.94 (log Koc = 0.287) at pH 7.4, respectively. This Koc value indicates that the test substance 1,3-thiazolidine-2,4-dione has a negligible sorption to soil and sediment and therefore has a rapid migration to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemical1,3 -thiazolidine-2,4 -dione (CAS No. 2295 -31 -0)was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The estimated soil adsorption coefficient i.e Koc value of 1,3 -thiazolidine-2,4 -dione was estimated to be 21.8, 21.2, 16.6, 5.41 and 1.0 at pH 1-4, 5, 6, 7 and 8-10 (at 25 deg C), respectively. This Koc value indicates that the test substance 1,3-thiazolidine-2,4-dione has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.

 

From 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 1,3 -thiazolidine-2,4 -dione was estimated to be 7.57 L/kg (Log Koc = 0.879) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1,3-thiazolidine-2,4-dione is mobile in soil.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,2,3,6-tetrahydrophthalimide (CAS no. 85-40-5), read across chemical ­1, 2, 3, 6 ­tetrahydrophthalimide was subjected to estimation of Koc value. Based on a classification scheme, an estimated Koc value of 20, determined from a structure estimation method so log Koc value obtained was 1.3010. So it is concluded that test chemical, 1, 2, 3, 6-tetrahydrophthalimide (CAS no. 85-40-5) is not expected to adsorb to suspended solids and sediment and shows rapid migration to ground water. 

 

For the another read across chemical 1,2-dihydropyridazine-3,6-dione (CAS no. 123-33-1) from authoritative database (HSDB, 2017),the koc value of read across substance 1,2-dihydropyridazine-3,6-dione was obtained  by using sand is 23 log Koc is 1.3617. These Koc value suggest that 1,2 -dihydropyridazine-3,6 -dione has negligible sorption to soil and rapid migration to ground water.

 

On the basis of above results for target chemical1,3-thiazolidine-2,4-dione(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance 1,3-thiazolidine-2,4-dione ranges from 1 – 21.8 indicating that the test chemical 1,3-thiazolidine-2,4-dione has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.

[LogKoc: 0.3258]