Registration Dossier
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EC number: 218-159-1 | CAS number: 2057-49-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Remarks:
- KOCWIN v2.00
- 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
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Parameter estimation by QSAR, using KOCW v 2.00, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
- GLP compliance:
- no
- Remarks:
- Not applicable.
- Key result
- Type:
- Koc
- Value:
- 14 970 L/kg
- Remarks on result:
- other:
- Remarks:
- KOC Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
- Key result
- Type:
- log Koc
- Value:
- 4.175 dimensionless
- Remarks on result:
- other:
- Remarks:
- log KOC Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
- Type:
- Koc
- Value:
- 2 168 L/kg
- Remarks on result:
- other:
- Remarks:
- KOC Estimate/Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite based on Kowwin estimated log Kow=4.04
- Type:
- log Koc
- Value:
- 3.336 dimensionless
- Remarks on result:
- other:
- Remarks:
- log KOC Estimate/Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite
- Validity criteria fulfilled:
- yes
- Remarks:
- Validated QSAR, part of the OECD (Q)SAR Toolbox
- Conclusions:
- The adsorption/desorption coefficient (Koc) of the substance was estimated to be 14,970 L/kg (log Koc = 4.1752), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. Another estimate o fteh adsorption coefficient, Koc = 2,168 L/kg (log Koc = 3.3361), was predicted by the “Koc Estimate from Log Kow” module using a log Kow of 4.04 estimated from the KOWWIN program. The “Koc Estimate from MCI” was selected as the key value, in the absence of an experimentally determined log Kow. The key predicted Koc value indicates that the substance exhibits high sorption onto soil and sediment.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : n(ccc(c1)CCCc(cccc2)c2)c1
CHEM : Pyridine, 4-(3-phenylpropyl)-
MOL FOR: C14 H15 N1
MOL WT : 197.28
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.449
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.4832
Fragment Correction(s):
1 Pyridine ring ......................... : -0.3080
Corrected Log Koc .................................. : 4.1752
Estimated Koc: 1.497e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.04
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.1597
Fragment Correction(s):
1 Pyridine ring ......................... : 0.1764
Corrected Log Koc .................................. : 3.3361
Estimated Koc: 2168 L/kg <===========
Description of key information
The adsorption coefficient (Koc) of the substance is estimated to be 14,970 L/kg, or log Koc of 4.1752 based upon the molecular connectivity index method. This indicates that the substance exhibits high sorption onto soil and sediment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 14 790
Additional information
Estimates of the adsorption coefficient were obtained from KOCWIN v2.00, a model within EPI Suite v4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox. The adsorption/desorption coefficient (Koc) of the substance was estimated to be 14,970 L/kg (log Koc = 4.1752), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. Another estimate of the adsorption coefficient, Koc = 2,168 L/kg (log Koc = 3.3361), was predicted by the “Koc Estimate from Log Kow” module using a log Kow of 4.04 estimated from the KOWWIN program. The “Koc Estimate from MCI” was selected as the key value, in the absence of an experimentally determined log Kow. The key value for Koc indicates that the substance exhibits high sorption onto soil and sediment.
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