Registration Dossier
Registration Dossier
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EC number: 211-932-4 | CAS number: 713-95-1
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption
KOCWIN model of Estimation Programs Interface (2018) 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 726.2 L/kg (log Koc= 2.8611) by means of MCI method (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.
Additional information
Adsorption / desorption
Various predicted data of the test chemical and supporting weight of evidence studies for its structurally similar read across substance were reviewed 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. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 726.2 L/kg (log Koc= 2.8611) by means of MCI method (at 25 deg C).
The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module program as Koc 1683 (logKoc = 3.3 ± 1.0) at pH range 1-14, respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
Additional soil adsorption coefficient i.e Koc value of test chemical was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 1880 (logKoc = 3.274) at pH range 1-10, respectively (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 chemical was estimated to be 305 L/kg (log Koc = 2.484).The predicted KOC result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (HSDB and PubChem, 2017) for the test chemical, 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).
For the test chemical, adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (authoritative database, 2017). The adsorption coefficient (Koc) value was calculated using a logKow of 3.32 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 1500 (Log Koc = 3.2).
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 2.484 to 3.3, respectively, indicating that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
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