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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
August 2010
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:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline required
Principles of method if other than guideline:
Estimation of Koc value based on Smiles structure using the KocWIN program (version 2.00 from US EPA's EPI suite)
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: KocWIN
Computational methods:
The KOCWIN model version 2.00 from the US EPA’s EPI Suite was used.
Sample No.:
#1
Type:
log Koc
Remarks:
Corrected log Koc estimated from MCI
Value:
13.561 L/kg
Remarks on result:
other: QSAR estimate from chemical structure of Linseed oil, epoxidized using the KOCWIN model (version 2.00)
Sample No.:
#1
Type:
Koc
Remarks:
Estimated Koc from MCI
Value:
36 380 000 000 000 L/kg
Remarks on result:
other: QSAR estimate from chemical structure of Linseed oil, epoxidized using the KOCWIN model (version 2.00)
Sample No.:
#2
Type:
log Koc
Remarks:
Corrected log Koc estimated from log Kow
Value:
12.153 L/kg
Remarks on result:
other: QSAR estimate from chemical structure of Linseed oil, epoxidized using the KOCWIN model (version 2.00)
Sample No.:
#2
Type:
Koc
Remarks:
Estimated Koc from log Kow
Value:
1 423 000 000 000 L/kg
Remarks on result:
other: QSAR estimate from chemical structure of Linseed oil, epoxidized using the KOCWIN model (version 2.00)

Calculations:

1) Koc Estimate from MCI:

First Order Molecular Connectivity Index 

31.511

Non-Corrected Log Koc (0.5213 MCI + 0.60

17.0264

Fragment Correction(s):

1  Ether, aliphatic (-C-O-C-)              : -0.871

2  Ester (-C-CO-O-C-) or (HCO-O-C) : -2.5939

 

 Corrected Log Koc 

13.5609

 Estimated Koc: 

3.638e+013 L/kg  

2) Koc Estimate from Log Kow

First Order Molecular Connectivity Index 

20.70

Non-Corrected Log Koc (0.55313 logKow + 0.9251) 

12.3749

Fragment Correction(s):

1  Ether, aliphatic (-C-O-C-)              : -0.0906

2  Ester (-C-CO-O-C-) or (HCO-O-C) : -0.1312

 

 Corrected Log Koc 

12.1531

 Estimated Koc: 

1.423e+012 L/kg  
Conclusions:
Values were estimated from the chemical structure. According to KOCWIN the estimated Log Koc of Epoxidised linseed oil (ELO) were Log Koc 13.56 (Koc Estimate from MCI) and Log Koc 12.15 (Koc Estimate from Log Kow).
Executive summary:

Values were estimated from the chemical structure. According to KOCWIN the estimated Log Koc of Epoxidised linseed oil (ELO) were Log Koc 13.56 (Koc Estimate from MCI) and Log Koc 12.15 (Koc Estimate from Log Kow).

Description of key information

Values were estimated from the chemical structure. According to KOCWIN the estimated Log Koc of Epoxidised linseed oil (ELO) were Log Koc 13.56 (Koc Estimate from MCI) and Log Koc 12.15 (Koc Estimate from Log Kow).

Key value for chemical safety assessment

Koc at 20 °C:
36 380 000 000 000

Additional information

Values were estimated from the chemical structure. According to KOCWIN the estimated Log Koc of Epoxidised linseed oil (ELO) were Log Koc 13.56 (Koc Estimate from MCI) and Log Koc 12.15 (Koc Estimate from Log Kow).

[LogKoc: 13.56]