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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPIWIN Suite, KOCWIN version 2.00 (2010) (©US EPA and in cooperation with Syracuse Research Corp., New York, USA)

2. MODEL (incl. version number)
KOCWIN version 2.00 (2010)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS: 2855-27-8
SMILES : C(CC(C=C)C1C=C)C(C1)C=C
CHEM : CYCLOHEXANE, 1,2,4-TRIETHENYL-

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model KOCWIN estimates the KOC based on the molecular connectivity index (MCI) and based on the logKOW of the substance.

5. APPLICABILITY DOMAIN
The intended applicability domain are organic chemicals. The average molecular weight of the substances in the trainings set is 224 (min 32, max 665) and consists of 447 training substances. The validation set has an average molecular weight of 278 (min 73, max 504) and includes 158 substances. The molecular weight of the test substance (MW 162.28) is in the range of the training set and the validation set. A fragment correction factor has not been applied for the estimation.

6. ADEQUACY OF THE RESULT
The programme is commonly used to predict the adsorption coefficient and is recommended in the REACh practical guide "How to use and report (Q)SARs" (2016). The test substance falls in the applicability domain.
Guideline:
other: QSAR estimation method
Version / remarks:
KOCWIN v2.00 (2010)
Qualifier:
according to guideline
Version / remarks:
REACh Guidance document on QSAR R.6
Principles of method if other than guideline:
QSAR estimation with KOCWIN version 2.00, part of EPIWIN 4.1 software package
GLP compliance:
no
Type of method:
other: QSAR estimation
Specific details on test material used for the study:
CAS number
Key result
Type:
Koc
Value:
58 130 L/kg
Temp.:
25 °C
Remarks on result:
other: KOCWIN Program
Remarks:
KOC Estimate from logKow
Key result
Type:
log Koc
Value:
4.764 dimensionless
Temp.:
25 °C
Remarks on result:
other: KOCWIN Program
Remarks:
KOC Estimate from LogKow
Type:
Koc
Value:
4 264 L/kg
Remarks on result:
other: KOCWIN Program
Remarks:
KOC Estimate from MCI
Type:
log Koc
Value:
3.63 dimensionless
Remarks on result:
other: KOCWIN Program
Remarks:
KOC estimate from MCI
Validity criteria fulfilled:
not applicable
Conclusions:
The adsporption/desorption coefficient log KOC was estimated by using the program KOCWIN v.2.00. The estimated logKOC is 4.76 according to the logKow method and 3.63 according to the MCI method.

Description of key information

The logKOC has been estimated to be 3.63 (MCI method) and 4.76 (logKOW method).

Key value for chemical safety assessment

Koc at 20 °C:
58 130

Additional information

The adsporption/desorption coefficient log KOC was estimated by using the program KOCWIN v.2.00. The estimated logKOC is 4.76 according to the logKow method and 3.63 according to the MCI method, corresponding to a KOC of 58130 L/kg (logKow method) and 4264 L/kg (MCI method). The results indicate that the test substance is expected to have a high potential for adsorption and will show a low mobility in soil.

[LogKoc: 4.764]