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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.
Reference:
Composition 0
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one
- Molecular formula: C16H8O2S2
- Molecular weight: 296.369 g/mol
- Smiles : O=C1c2c(S\C1=C1/Sc3c(cccc3)C1=O)cccc2
- InChI : 1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-
- Substance Type: Organic
- Physical State: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
2 670 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 3.4265 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(c(c(S1)ccc2)c2)C1=C(Sc(c3ccc4)c4)C3(=O)

CHEM : Benzo b thiophen-3(2H)-one, 2-(3-oxobenzo b thien-2(3H)-ylidene)-

MOL FOR: C16 H8 O2 S2

MOL WT : 296.36

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 9.754

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6846

Fragment Correction(s):

2 Ketone (-C-CO-C-) ................... : -2.2581

Corrected Log Koc .................................. : 3.4265

Estimated Koc: 2670 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 2670 L/kg (log Koc=3.4265) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
Executive summary:

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 2670 L/kg (log Koc= 3.4265) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligiblr to slow migration potential to ground water.

Description of key information

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 2670 L/kg (log Koc= 3.4265) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligiblr to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
2 670

Additional information

Various predicted data and experimental studies of the test chemical were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 2670 L/kg (log Koc=3.4265) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module as Koc 236 (logKoc = 2.4 ± 1.0) at pH range 1-14, respectively (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). This Koc value indicates that the test chemical has a moderate sorption to soil and therefore have slow migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017), the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated. The adsorption coefficient (Koc) value of test chemical was estimated to be 2454.70 (Log Koc = 3.389) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemicaltest chemicalwas estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 1260 (logKoc = 3.1) at pH range 1-10, respectively (at 25 deg C). This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

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 chemical was estimated to be 6040 L/kg (log Koc = 3.781).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (2017) for the test item,adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test chemical was estimated to be 1600 (Log Koc = 3.2). This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

For the test chemical, adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (authoritative database HSDB and PubChem, 2017). The adsorption coefficient (Koc) value was calculated using a logKow of 2.84 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 840 (Log Koc = 2.924). This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for test chemical, it can be concluded that the log Koc value of test chemical was estimated to be ranges from 2.4 to 3.781, respectively, indicating that the test chemicalhas a moderate to strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 3.4265]