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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 (IUPAC Name): 1,4-Bis(ethenyl)benzene- Molecular formula: C10H10- Molecular weight: 130.189 g/mol- Smiles notation: C(c1ccc(cc1)C=C)=C- InChI: 1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h3-8H,1-2H2 - Substance type: Organic- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
1 365 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 3.1352 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c(ccc(c1)C=C)(c1)C=C

CHEM : Benzene, 1,4-diethenyl-

MOL FOR: C10 H10

MOL WT : 130.19

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 4.864

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.1352

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 3.1352

Estimated Koc: 1365 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1365 L/kg (log Koc=3.1352) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have 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 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1365 L/kg (log Koc=3.1352) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have 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 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1365 L/kg (log Koc=3.1352) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
1 365

Additional information

Various predicted data for the target compound 1,4-Bis(ethenyl)benzene (CAS No. 105-06-6) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Programof Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1365 L/kg (log Koc=3.1352) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 1,4-Bis(ethenyl)benzene was estimated using Adsorption Coefficient module program as Koc 1281 at pH range 1-14, respectively (logKoc = 3.1 ± 1.0, respectively) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)).The logKoc value indicates that the substance 1,4-Bis(ethenyl)benzene 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 chemical1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6)was estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1860 (logKoc = 3.269), respectively (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene 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 substance 1,4-Bis(ethenyl)benzene was estimated to be 1230 L/kg (log Koc = 3.089).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB and PubChem, 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 substance was estimated to be 840 (Log Koc = 2.92). This Koc value indicates that the test substance 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 (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 840 (Log Koc = 2.92). This Koc value indicates that the test substance 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 target chemical 1,4-Bis(ethenyl)benzene (from modelling databases,2017), it can be concluded that the Koc value of test substance 1,4-Bis(ethenyl)benzene was estimated to be ranges from 1230 to 1860, indicating that the test chemical 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

[LogKoc: 3.1352]