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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted, well-documented calculation method
Justification for type of information:
1. SOFTWARE
US EPA (2012). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
Model KOCWIN, version 2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc(c(ccc1)C(c(cccc2)c2)C)c1 (ECHA"s Reference Substance SMILES notation "CC(c1ccccc1)c2ccccc2O" results in the same structure)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: yes, log Koc/Koc
- Unambiguous algorithm: yes
- Defined domain of applicability: see under Attached justification

5. APPLICABILITY DOMAIN
- Descriptor domain: specified by MCI, by log Kow, and by molecular fragments
- Similarity with analogues in the training set: yes
- Other considerations: for more detailed information see under Attached justification

6. ADEQUACY OF THE RESULT
Result of the prediction is used as information for the mono-substituted constituents of the registration substance phenol, styrenated and as weight of evidence information on the Koc of the substance.
Qualifier:
no guideline followed
Principles of method if other than guideline:
- Software tool(s) used including version: US EPA (2012). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
- Model(s) used: model KOCWIN, version 2.00
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
Type of method:
other: calculation from log Kow
Specific details on test material used for the study:
- Name of test material (as cited in study report): Phenol, 2-(1-phenylethyl)-
Type:
Koc
Value:
1 324 L/kg
Remarks on result:
other: calculated value (estimate from log Kow)
Type:
log Koc
Value:
3.122
Temp.:
20 °C
Remarks on result:
other: calculated value (estimate from log Kow)
Remarks on result:
not measured/tested
Remarks:
log Koc is estimated by a (Q)SAR method

Koc Estimate from MCI

First Order Molecular Connectivity Index:              7.288

Non-Corrected Log Koc (0.5213 MCI + 0.60):    4.3989

Fragment correction(s):

1 Aromatic Hydroxy (aromatic-OH):       -0.0966

Corrected Log Koc:                                              4.3023

Estimated Koc:              20,060 L/kg

 

Koc Estimate from Log Kow

Log Kow (KOWWIN estimate):                                          3.67

Non-Corrected Log Koc (= 0.55313 logKow + 0.9251): 2.9551

Fragment correction(s):

1 Aromatic Hydroxy (aromatic-OH):                         -0.1668

Corrected Log Koc:                                                              3.1219

Estimated Koc:              1,324 L/kg

Estimate from log Kow is used as key value, because estimates from log Kow (EU TGD 3, 2003) have been used in an environmental risk assessment by an competent authority (Environment Agency) of an EU member state (UK).

Validity criteria fulfilled:
not applicable

Description of key information

Koc values were determined using an accepted calculation method (program KOCWIN v2.00 included in US EPA EPI Suite 4.11). Calculation is based on log Kow adapting the result by fragment correction for the phenolic hydroxyl group.

Key value for chemical safety assessment

Koc at 20 °C:
1 324

Additional information

Measured (log) Koc values are not available for phenol, mono- & distyrenated. As substitute, values were calculated for the two constituents of phenol, styrenated - mono- and distyrenated phenol - using the program KOCWIN v2.00 included in the estimation tool US EPA EPI Suite vers. 4.11.


For 2-(1-phenylethyl)phenol, representing monostyrenated phenol, a log Koc of 3.1219 (Koc 1324) was calculated (estimated from log Kow adapted by fragment correction for the phenolic hydroxyl group). Applying the same methodology, a log Koc of 4.3167 (Koc 20,735) was calculated for 2,4-bis(1-phenylethyl)phenol representing distyrenated phenol. To characterise the total of phenol, mono- & distyrenated (LS 500), the Koc of 1324 was selected as monostyrenated phenol accounts for about two-thirds of phenol, mono- & distyrenated. Combined data indicate that phenol, mono- & distyrenated will predominantly be distributed to soil/sediment and that mobility in soil/sediment will be low.


 


[LogKoc: 3.1219]