Copper dioleate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

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 limited documentation / justification

Justification for type of information:

KOCWIN Program (v2.00) Results:

KoCWINTM program estimates the organic carbon normalized sorption coefficient for soil and sediment, i.e. KOC.
KOC is estimated using two different models the Sablijic molecular connectivity method with improved correction factors and the traditional method based on log KOW.

Principles of method if other than guideline:

US EPA EPISUITE
KoCWINTM program estimates the organic carbon normalized sorption coefficient for soil and sediment, i.e. KOC.
KOC is estimated using two different models the Sablijic molecular connectivity method with improved correction factors and the traditional method based on log KOW.


KOCWIN Program (v2.00) Results:
==============================
SMILES : [Cu](OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecenoic acid (Z)-, copper(2+) salt
MOL FOR: C36 H66 O4 Cu1
MOL WT : 626.47
--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 20.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.1311
Fragment Correction(s):
2 Misc (C=O) Group (aliphatic attach).... : -3.2093
Corrected Log Koc .................................. : 7.9217

Estimated Koc: 8.35e+007 L/kg <===========

83500000

Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 13.91
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 8.6191
Fragment Correction(s):
2 Misc (C=O) Group (aliphatic attach).... : -0.4586
Corrected Log Koc .................................. : 8.1606

Estimated Koc: 1.447e+008 L/kg <===========

Methodology

PCKOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient)


A traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient (log Kow) (Doucette, 2000). Since an expanded experimental Koc database was available from the new MCI regression, it was decided to develop a log Kow estimation methodology that was potentially more accurate than existing log Kow QSARs for diverse structure datasets.

Effectively, the new log Kow methodology simply replaces the MCI descriptor with log Kow and derives similar equations. The derivation uses the same training and validation data sets. The training set is divided into the same non-polar (no correction factors) and correction factor sets. The same correction factors are also used.

Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds because it was statistically more accurate to do so than to use the approach taken with the MCI-based method.
More informations see attatchment.

log Koc = 0.8679 Log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)
One non-polar compound was removed from the regression (hexabromobiphenyl) because it was the only compound without a recommended experimental log Kow and the accuracy of its estimated log Kow (9.10) is suspect. This equation is used for any compound having no correction factors.

For the multiple-linear regression using correction factors, log Kow was included as an individual descriptor. For compounds having correction factors, the equation is:

log Koc = 0.55313 Log Kow + 0.9251 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.

Computational methods:

Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 20.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.1311
Fragment Correction(s):
2 Misc (C=O) Group (aliphatic attach).... : -3.2093
Corrected Log Koc .................................. : 7.9217

Estimated Koc: 8.35e+007 L/kg <===========

Key result

Type:

log Koc

Value:

7.922 dimensionless

Validity criteria fulfilled:

yes

Conclusions:

Koc Estimate from MCI:
---------------------
Corrected Log Koc 7.9217

Key value for chemical safety assessment

Koc at 20 °C:

83 502 600

Additional information

[LogKoc: 7.9217]