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EC number: 221-998-6 | CAS number: 3312-04-7
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption:
The Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 249600 L/kg (log Koc=5.3972) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Additional information
Adsorption / desorption:
Some different predicted data for Adsorption/ desorption endpoint of target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-
has been studied and their results are summarized as below.
In a prediction done using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017.The Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated as Koc 249600 L/kg (log Koc=5.3972) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has a very strong sorption to soil and sediment.
Another prediction done by using Adsorption Coefficient module (v12.1.0.50374) program of(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
The Soil Adsorption Coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ( CAS no.3312 -04 -7) was estimated as Koc 23109 (log Koc= 4.3637). This log Koc value indicates that the 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has a strong sorption to soil and sediment.
Next prediction done using Sci Finder database ( American Chemical Society ( ACS) 2017).Soil Adsorption/Mobility study was conducted for the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) to estimate its Koc value at pH 1-10 and temperature 25 °C. The adsorption coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 1-10 and temperature 25 °C was estimated to be 26600 (log koc: 4.424). This Koc value at pH 1-10 and temperature 25 °C indicates that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has very strong sorption to soil and sediment.
And by usingChemspider - ACD/PhysChem Suite 2017.Soil Adsorption/Mobility study was conducted for the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) to estimate its Koc value. The adsorption coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 5.5 and pH 7.4 was estimated to be 14290 (log koc:4.1550). This Koc value at pH 5.5 and pH 7.4 indicates that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has strong sorption to soil and sediment.
One more prediction done 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 substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(CAS no.3312 -04 -7) was estimated to be 23800 L/kg (log Koc = 4.3765) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzenehas a stronge sorption to soil and sediment.
By compiling all the results of predicted data stated above (from EPI suite, ACD labs, SciFinder, and ChemSpider database ,2017) for target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) it can be concluded that the Koc value ranges from 14290.28 to 249600 and log koc ranges from 4.1550 to 5.3972. These log Koc values indicate that the target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(CAS no.3312 -04 -7) has strong to very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
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