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EC number: 218-941-2 | CAS number: 2295-31-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Reference
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 <===========
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]
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