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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 estimate from MCI
Value:
5.84 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#1
Type:
Koc
Remarks:
Estimated Koc from MCI
Value:
687 000 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#1
Type:
log Koc
Remarks:
Corrected log Koc estimate from log Kow
Value:
6.34 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#1
Type:
Koc
Remarks:
Estimated Koc from log Kow
Value:
2 210 000 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#2
Type:
log Koc
Remarks:
Corrected log Koc estimate from MCI
Value:
5.21 L/kg
Remarks on result:
other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#2
Type:
Koc
Remarks:
Estimated Koc from MCI
Value:
161 600 L/kg
Remarks on result:
other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#2
Type:
log Koc
Remarks:
Corrected log Koc estimate from log Kow
Value:
5.41 L/kg
Remarks on result:
other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#2
Type:
Koc
Remarks:
Estimated Koc from log Kow
Value:
258 900 L/kg
Remarks on result:
other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#3
Type:
log Koc
Remarks:
Corrected log Koc estimate from MCI
Value:
4.58 L/kg
Remarks on result:
other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#3
Type:
Koc
Remarks:
Estimated Koc from MCI
Value:
38 020 L/kg
Remarks on result:
other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#3
Type:
log Koc
Remarks:
Corrected log Koc estimate from log Kow
Value:
4.49 L/kg
Remarks on result:
other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#3
Type:
Koc
Remarks:
Estimated Koc from log Kow
Value:
30 710 L/kg
Remarks on result:
other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#4
Type:
log Koc
Remarks:
Corrected log Koc estimate from MCI
Value:
6.35 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#4
Type:
Koc
Remarks:
Estimated Koc from MCI
Value:
2 282 000 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#4
Type:
log Koc
Remarks:
Corrected log Koc estimate from log Kow
Value:
6.89 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)
Sample No.:
#4
Type:
Koc
Remarks:
Estimated Koc from log Kow
Value:
7 701 000 L/kg
Remarks on result:
other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Calculations: 

PCKOCWIN v1.66 C18 oxirane 2-ethylhexyl ester calculation:

 

Table 2: Koc Estimate from MCI for C18 oxirane 2-ethylhexyl ester calculation.

 

First Order Molecular Connectivity Index 

14.206

Non-Corrected Log Koc (0.5213 MCI + 0.60

8.0055

Fragment Correction(s):

3        Ether, aliphatic (-C-O-C-)                    :

4        2  Ester (-C-CO-O-C-) or (HCO-O-C) :  

 

-0.8716

-1.2970

 Corrected Log Koc 

5.8370

 Estimated Koc: 

6.87e + 005 L/kg  

 

 

Table 3: Koc Estimate from Log Kowfor C18 oxirane 2-ethylhexyl ester calculation.

 

First Order Molecular Connectivity Index 

10.08

Non-Corrected Log Koc (0.55313 logKow + 0.9251) 

6.5007

Fragment Correction(s):

2        Ether, aliphatic (-C-O-C-)             :

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

 

-0.0906

-0.0656

 Corrected Log Koc 

6.3445

 Estimated Koc: 

2.21e+006 L/kg  

 

PCKOCWIN v1.66 C18 dioxirane 2-ethylhexyl ester:

 

Table 4: Koc Estimate from MCI for C18 dioxirane 2-ethylhexyl ester.

 

First Order Molecular Connectivity Index 

14.673

Non-Corrected Log Koc (0.5213 MCI + 0.60

8.2486

Fragment Correction(s):

5        Ether, aliphatic (-C-O-C-)                    :

6        2  Ester (-C-CO-O-C-) or (HCO-O-C) :  

 

-1.7432

-1.2970

 Corrected Log Koc 

5.2085

 Estimated Koc: 

1.616e + 005 L/kg  

 

 

Table 5: Koc Estimate from Log Kow for C18 dioxirane 2-ethylhexyl ester.

 

First Order Molecular Connectivity Index 

8.56

Non-Corrected Log Koc (0.55313 logKow + 0.9251) 

5.6599

Fragment Correction(s):

3        Ether, aliphatic (-C-O-C-)             :

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

 

-0.1812

-0.0656

 Corrected Log Koc 

5.4131

 Estimated Koc: 

2.589e+005 L/kg  

 

PCKOCWIN v1.66 C18 trioxirane 2-ethylhexyl ester:

 

Table 6: Koc Estimate from MCI for C18 trioxirane 2-ethylhexyl ester.

 

First Order Molecular Connectivity Index 

15.139

Non-Corrected Log Koc (0.5213 MCI + 0.60

8.4917

Fragment Correction(s):

5        Ether, aliphatic (-C-O-C-)                    :

6        2  Ester (-C-CO-O-C-) or (HCO-O-C) :  

 

-2.6148

-1.2970

 Corrected Log Koc 

4.5800

 Estimated Koc: 

3.802e + 004 L/kg  

 

 

Table 7: Koc Estimate from Log Kow for C18 trioxirane 2-ethylhexyl ester.

 

First Order Molecular Connectivity Index 

7.05

Non-Corrected Log Koc (0.55313 logKow + 0.9251) 

4.8247

Fragment Correction(s):

3        Ether, aliphatic (-C-O-C-)             :

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

 

-0.2718

-0.0656

 Corrected Log Koc 

4.4873

 Estimated Koc: 

3.071e+004 L/kg  

 

 

PCKOCWIN v1.66 C20 oxirane 2-ethylhexyl ester:

 

Table 8: Koc Estimate from MCI for C20 oxirane 2-ethylhexyl ester.

 

First Order Molecular Connectivity Index 

15.206

Non-Corrected Log Koc (0.5213 MCI + 0.60

8.5268

Fragment Correction(s):

5        Ether, aliphatic (-C-O-C-)                    :

6        2  Ester (-C-CO-O-C-) or (HCO-O-C) :  

 

-0.8716

-1.2970

 Corrected Log Koc 

6.3583

 Estimated Koc: 

2.282e+006 L/kg  

 

 

Table 9: Koc Estimate from Log Kow for C20 oxirane 2-ethylhexyl ester.

 

First Order Molecular Connectivity Index 

11.06

Non-Corrected Log Koc (0.55313 logKow + 0.9251) 

7.0427

Fragment Correction(s):

3        Ether, aliphatic (-C-O-C-)             :

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

 

-0.0906

-0.0656

 Corrected Log Koc 

6.8865

 Estimated Koc: 

7.701e+006 L/kg  

Conclusions:
Log Koc values were estimated from the chemical structure, according to KOCWIN, for the four main components ofFatty acids, C14-22, 2ethylhexylesters, epoxidised.The values were as follows:
C18 oxirane 2-ethylhexyl ester: Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow).
C18 dioxirane 2-ethylhexyl ester: Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow).
C18 trioxirane 2-ethylhexyl ester: Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow).
C20 oxirane 2-ethylhexyl ester: Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow).
Executive summary:

Log Koc values were estimated from the chemical structure, according to KOCWIN, for the four main components of Fatty acids, C14-22, 2-ethylhexylesters, epoxidised.The values were as follows:

C18 oxirane 2-ethylhexyl ester: Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow).

C18 dioxirane 2-ethylhexyl ester: Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow).

C18 trioxirane 2-ethylhexyl ester: Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow).

C20 oxirane 2-ethylhexyl ester: Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow).

Description of key information

Log Koc values were estimated from the chemical structure, according to KOCWIN, forthe four main components ofFatty acids, C14-22, 2ethylhexylesters, epoxidised.The values were as follows:
C18 oxirane 2-ethylhexyl ester: Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow).
C18 dioxirane 2-ethylhexyl ester: Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow).
C18 trioxirane 2-ethylhexyl ester: Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow).
C20 oxirane 2-ethylhexyl ester: Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow).

Key value for chemical safety assessment

Koc at 20 °C:
7 701 000

Additional information

Log Koc values were estimated from the chemical structure, according to KOCWIN, for the four main components of Fatty acids, C14-22, 2ethylhexylesters, epoxidised.The values were as follows.

 

C18 oxirane 2-ethylhexyl ester

Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow)

C18 dioxirane 2-ethylhexyl ester

Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow)

 C18 trioxirane 2-ethylhexyl ester

 Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow)

 C20 oxirane 2-ethylhexyl ester

 Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow)

 

[LogKoc: 6.89]