Registration Dossier
Registration Dossier
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EC number: 207-889-6 | CAS number: 499-75-2
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption
KOCWIN model (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 1467 L/kg (log Koc=3.1665) by means of MCI method at 25 °C. This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore has slow migration potential to ground water.
Additional information
Adsorption / desorption
Various predicted data for test chemical 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 a prediction done using the KOCWIN Program 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 1467 L/kg (log Koc=3.1665) by means of MCI method at 25 °C.
The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module as Koc 1451, 1445, 1393, 1022, 279, 34.7, 4.47 and 1.37 at pH range 1-7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc ranges from 0.1 ± 1.0 to 3.2 ± 1.0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
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 1130.66 (Log Koc = 3.053) at pH 5.5 and 1129.48 (Log Koc = 3.052) at pH 7.4, respectively.
Additional soil adsorption coefficient i.e Koc value of test chemical test chemical was estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 1250, 1240, 1200 and 880 at pH range 1-7, 8, 9, and 10, respectively (logKoc ranges from 2.944 to 3.09) at 25 ° 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 2850 L/kg (log Koc = 3.45).The predicted KOC result was based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative databases (2018) 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 substance was estimated to be 1500 (Log Koc = 3.176).
In another study adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a logKow of 3.79 and a regression derived equation. The adsorption coefficient (Koc) value of test substance was estimated to be 2700 (Log Koc = 3.431).
On the basis of above overall results for test chemical (from modelling databases), it can be concluded that the Koc value of test chemical was estimated to be ranges from 1129.48 to 2860 dimensionless, indicating that the test chemical has a moderate to strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
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