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EC number: 218-941-2 | CAS number: 2295-31-0
Endpoint summary
Administrative data
Description of key information
Adsorption/desorption
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.
Henry's law constant
HENRYWIN v3.20 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the Henry's Law constant of test compound 2, 4-Thiazolidinedione (CAS No. 2295 -31 -0). Henry's Law constant of test substance 2, 4-Thiazolidinedione was estimated to be 0.134 Pa m³/mol at 25 deg.C
Additional information
Adsorption/desorption
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.
Henry's law constant
HENRYWIN v3.20 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the Henry's Law constant of test compound 2, 4-Thiazolidinedione (CAS No. 2295 -31 -0). Henry's Law constant of test substance 2, 4-Thiazolidinedione was estimated to be 0.134 Pa m³/mol at 25 deg.C
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