Registration Dossier
Registration Dossier
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EC number: 204-857-3 | CAS number: 127-68-4
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption
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 25.7 L/kg (log Koc = 1.409).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the test substance has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Additional information
Adsorption / desorption
Predicted data for the target compound and supporting experimental study for its read across substances were reviewed for the adsorption end point which is summarized as below:
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 was estimated to be 25.7 L/kg (log Koc = 1.409).The predicted KOC result was based on the 5 OECD principles.
In a supporting study from authoritative database (HSDB, 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 an experimental water solubility of 80,000 mg/l and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 9 (Log Koc = 0.954). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore has rapid migration potential to ground water.
In next supporting study the Koc of test chemical was estimated to be approximately 54 , the log Koc was calculated to be 1.732 . Hence, based on the log Koc value the test chemical is considered to have Low sorption to soil and sediment, moderate migration to ground water.
On the basis of above overall results for target chemical (from modelling database CompTox Chemistry Dashboard, 2017and authoritative database HSDB, 2017), it can be concluded that the Koc value of test chemical was estimated to be 9 to 54 indicating that the test chemical has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.
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