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Environmental fate & pathways

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
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
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
70 400 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 4.8475 (estimated by MCI method)
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 70400.L/kg (log Koc= 4.847) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical  was estimated using EPI suite KOCWIN Program (v2.00) as 70400.L/kg (log Koc= 4.847) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical  has very strong sorption to soil and therefore test chemical has  negligible migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical  was estimated using EPI suite KOCWIN Program (v2.00) as 70400.L/kg (log Koc= 4.847) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical  has very strong sorption to soil and therefore test chemical has  negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
9 220

Additional information

Different predicted data study for test chemical and experimental studies for its read across chemicals have been reviewed for adsorption /desorption endpoint and their results are summarized below.

 

In first study the Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 70400.L/kg (log Koc= 4.847) by means of MCI method at 25 deg. C.  

 

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 was estimated to be 9220 L/kg ( log koc=3.9647) .The predicted KOC result was based on the 5 OECD principles.

 

The next Adsorption study 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 230000 (Log Koc = 5.361).

 

Another adsorption study 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 130000 (Log Koc = 5.113).

 

By considering results of all the studies mentioned above it is concluded the log Koc value of test chemical is expected to be in range of 3.9- 5.3 and this range value indicates that the test chemical has a very strong sorption to soil and sediment and therefore has negligible migration potential to ground water.