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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
adsorption / desorption
Remarks:
other: QSAR calculation
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The log Koc value is calculated by EPI Suite's KOCWIN, a broadly used and accepted QSAR model.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR
Title:
KOCWIN v 2.00
Author:
EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation.
Year:
2000
Bibliographic source:
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm

Materials and methods

Principles of method if other than guideline:
QSAR calculation

Test material

Constituent 1
Reference substance name:
Reaction mass of 2,4,6-tris(1-phenylethyl)phenol and 2,6-bis(1-phenylethyl) phenol
EC Number:
915-333-5
IUPAC Name:
Reaction mass of 2,4,6-tris(1-phenylethyl)phenol and 2,6-bis(1-phenylethyl) phenol

Results and discussion

Adsorption coefficientopen allclose all
Type:
log Koc
Value:
8.353
Remarks on result:
other: TSP, estimation by MCI method
Type:
log Koc
Value:
5.353
Remarks on result:
other: TSP, estimation by log Kow method
Type:
log Koc
Value:
6.332
Remarks on result:
other: 2,6-DSP, estimation by MCI method
Type:
log Koc
Value:
3.846
Remarks on result:
other: 2,6-DSP, estimation by log Kow method
Type:
log Koc
Value:
6.323
Remarks on result:
other: 2,4-DSP, estimation by MCI method
Type:
log Koc
Value:
4.317
Remarks on result:
other: 2,4-DSP, estimation by log Kow method

Any other information on results incl. tables

The KOCWIN calculation uses two different algorithms. The first one is based on the Molecular Connectivity Index (MCI), while the second one uses the (estimated) log Kow value as the starting point.

 

The below table compiles the calculation methods and results of both algorithms for the separate constituents.

 

KOC Estimate from MCI:

TSP

2,6-DSP

2,4-DSP

First Order Molecular Connectivity Index

15.059

11.182

11.165

Non-Corrected Log Koc

         (0.5213 MCI + 0.60)

8.4498

6.4287

6.4200

Fragment Corrections:

 

 

 

         1 Aromatic Hydroxy (aromatic-OH)

-0.0966

-0.0966

-0.0966

Corrected Log Koc

8.3532

6.3321

6.3234

 

 

 

 

KOC Estimate from Log Kow:

TSP

2,6-DSP

2,4-DSP

Log Kow (Kowwin Estimate)

7.13

4.98

5.83

Non-Corrected Log Koc

         (0.55313 logKow + 0.9251)

4.8689

3.6797

4.1498

Fragment Corrections:

 

 

 

         1 Aromatic Hydroxy (aromatic-OH)

0.1668

0.1668

0.1668

Corrected Log Koc

5.3532

3.8465

4.3167

Applicant's summary and conclusion

Conclusions:
The calculated Log Koc values are:

- TSP: 8.3532 (MCI method) and 5.3532 (Log Kow method)
- 2,6-DSP: 6.3321 (MCI method) and 3.8465 (Log Kow method)
- 2,4-DSP: 6.3234 (MCI method) and 4.3167 (Log Kow method)

Based on the estimated log Koc values, it can be concluded that the substance has a high tendency for adsorption to soil.
Executive summary:

The Log Koc value is determined using the EpiSuite KOCWIN QSAR.

EpiSuite KOCWIN is a widely used and accepted model, and the constituents were found to be within the applicability domain of the QSAR.

The calculated Log Koc values are:

- TSP: 8.3532 (MCI method) and 5.3532 (Log Kow method)

- 2,6-DSP: 6.3321 (MCI method) and 3.8465 (Log Kow method)

- 2,4-DSP: 6.3234 (MCI method) and 4.3167 (Log Kow method)

Based on the estimated log Koc values, it can be concluded that the substance has a high tendency for adsorption to soil.