Registration Dossier
Registration Dossier
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EC number: 208-336-1 | CAS number: 522-75-8
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption
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.
Additional information
Adsorption / desorption
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.
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