Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from Computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: estimation
Media:
soil
Specific details on test material used for the study:
- Name ( IUPAC): 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene

- Name of test material (as cited in study report): 1,1'-(4-chlorobutylidene)bis[4-fluorobenzene]

- Molecular formula : C16H15ClF2

- Molecular weight : 280.743 g/mole

- Smiles notation : c1(C(c2ccc(cc2)F)CCCCl)ccc(cc1)F

- InChl: 1S/C16H15ClF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,1-2,11H2

- Substance type: Organic
Radiolabelling:
not specified
Test temperature:
25 deg C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
249 600 L/kg
Temp.:
25 °C
Remarks on result:
other: Estimated via MCI method
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : Fc(ccc(c1)C(c(ccc(F)c2)c2)CCCCL)c1

CHEM :

MOL FOR: C16 H15 CL1 F2

MOL WT : 280.75

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 9.203

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.3972

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 5.3972

Estimated Koc: 2.496e+005 L/kg <===========

Koc Estimate from Log Kow:

-------------------------

Validity criteria fulfilled:
not specified
Conclusions:
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.
Executive summary:

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.

Description of key information

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.

Key value for chemical safety assessment

Koc at 20 °C:
249 600

Additional information

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 using Chemspider - 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-fluorobenzene has 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.

[LogKoc: 5.3972]