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Environmental fate & pathways

Adsorption / desorption

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Administrative data

Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable calculation
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Software documentation
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R.6, May/July 2008
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Smiles notation (if other than submission substance): CCCCCCCCCCCCO, CCCCCCCCCCCCOCCOCCO, OCCCCCCCCCCCCC, OCCOCCOCCCCCCCCCCCCC, CCCCCCCCCCCCCCO, CCCCCCCCCCCCCCOCCOCCO, CCCCCCCCCCCCCCCO, CCCCCCCCCCCCCCCOCCOCCO; different SMILES refer to the consituents of the substance
- log Kow values calculated by KOWWIN 1.67 were used for Koc-model (KOCWIN v 2.0)
Radiolabelling:
no

Study design

Batch equilibrium or other method

Analytical monitoring:
no
Computational methods:
- Adsorption coefficient per organic carbon (Koc): 816.9 -7064 L/kg

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Remarks:
for 1-dodecanol
Value:
2 245
Remarks on result:
other: value determined by using KOCWIN v 2.0
Type:
Koc
Remarks:
for AE12 EO2
Value:
464.2
Remarks on result:
other: value determined by using KOCWIN v 2.0
Type:
Koc
Remarks:
1-tridecanol
Value:
2 649
Remarks on result:
other: value determined by using KOCWIN v. 2.0
Type:
Koc
Remarks:
for AE13 EO2
Value:
866.4
Remarks on result:
other: value determined by using KOCWIN v. 2.0
Type:
Koc
Remarks:
for 1-tetradecanol
Value:
7 064
Remarks on result:
other: value determined by using KOCWIN v 2.0
Type:
Koc
Remarks:
for AE14 EO2
Value:
1 617
Remarks on result:
other: value determined by using KOCWIN v 2.0
Type:
Koc
Remarks:
for 1-pentadecanol
Value:
9 230
Remarks on result:
other: value determined by using KOCWIN v. 2.0
Type:
Koc
Remarks:
for AE15 EO2
Value:
3 018
Remarks on result:
other: value determined by using KOCWIN v. 2.0

Any other information on results incl. tables

Results of the calculations performed for constituents of the substance:

1) 1 -Dodecanol

SMILES : CCCCCCCCCCCCO

CHEM  :

MOL FOR: C12 H26 O1

MOL WT : 186.34

 

-------------------------------------

Experimental Database Structure Match:

 Name    : 1-Dodecanol

 CAS Num : 000112-53-8

 Exp LogKoc: 3.52

 Exp Ref : SRC (1991); Meylan et al (1992)

 

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 6.414

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9435

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

        Corrected Log Koc .................................. : 2.6256

 

                        Estimated Koc: 422.3 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (experimental DB) ......................... : 5.13

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7627

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

        Corrected Log Koc ..................................: 3.3512

 

                        Estimated Koc: 2245 L/kg  <===========

 

2) AE12 EO2

 

SMILES : CCCCCCCCCCCCOCCOCCO

CHEM  :

MOL FOR: C16 H34 O3

MOL WT : 274.45

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 9.414

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5074

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

                 2  Ether, aliphatic (-C-O-C-) .......... : -1.7432

        Corrected Log Koc .................................. : 2.4463

 

                        Estimated Koc: 279.5 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 4.22

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.2593

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

                 2  Ether, aliphatic (-C-O-C-) .......... : -0.1812

        Corrected Log Koc ..................................: 2.6667

 

                        Estimated Koc: 464.2 L/kg  <===========

 

 

------------------------------------------------------------------------------

3) 1-tridecanol

KOCWIN Program (v2.00) Results:

==============================

SMILES : OCCCCCCCCCCCCC

CHEM  : 1-Tridecanol

MOL FOR: C13 H28 O1

MOL WT : 200.37

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 6.914

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.2042

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

        Corrected Log Koc .................................. : 2.8863

 

                        Estimated Koc: 769.6 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.26

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8346

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

        Corrected Log Koc .................................. : 3.4231

 

                        Estimated Koc: 2649 L/kg  <===========

 

4) AE13 EO2

SMILES : OCCOCCOCCCCCCCCCCCCC

CHEM  :

MOL FOR: C17 H36 O3

MOL WT : 288.47

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 9.914

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.7681

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

                 2  Ether, aliphatic (-C-O-C-) .......... : -1.7432

        Corrected Log Koc .................................. : 2.7070

                        Estimated Koc: 509.3 L/kg  <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 4.71

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5303

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

                 2  Ether, aliphatic (-C-O-C-) .......... : -0.1812

        Corrected Log Koc .................................. : 2.9377

                        Estimated Koc: 866.4 L/kg  <===========

5) tetradecanol

 

SMILES : CCCCCCCCCCCCCCO

CHEM  :

MOL FOR: C14 H30 O1

MOL WT : 214.39

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 7.414

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.4648

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

        Corrected Log Koc ..................................: 3.1469

 

                        Estimated Koc: 1403 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (experimental DB) ......................... : 6.03

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.2605

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

        Corrected Log Koc ..................................: 3.8490

 

                        Estimated Koc: 7064 L/kg  <===========

 

6) AE 14 EO2

 

SMILES : CCCCCCCCCCCCCCOCCOCCO

CHEM  :

MOL FOR: C18 H38 O3

MOL WT : 302.50

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 10.414

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0287

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

                 2  Ether, aliphatic (-C-O-C-) .......... : -1.7432

        Corrected Log Koc ..................................: 2.9676

 

                        Estimated Koc: 928.2 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.20

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8014

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

                 2  Ether, aliphatic (-C-O-C-) .......... : -0.1812

        Corrected Log Koc ..................................: 3.2087

 

                        Estimated Koc: 1617 L/kg  <===========

7) 1-pentadecanol

SMILES : CCCCCCCCCCCCCCCO

CHEM  :

MOL FOR: C15 H32 O1

MOL WT : 228.42

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 7.914

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.7255

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

        Corrected Log Koc .................................. : 3.4076

 

                        Estimated Koc: 2556 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 6.24

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3766

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

        Corrected Log Koc .................................. : 3.9652

 

                        Estimated Koc: 9230 L/kg  <===========

8) AE 15 EO2

SMILES : CCCCCCCCCCCCCCCOCCOCCO

CHEM  :

MOL FOR: C19 H40 O3

MOL WT : 316.53

--------------------------- KOCWIN v2.00 Results ---------------------------

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 10.914

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.2894

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

                 2  Ether, aliphatic (-C-O-C-) .......... : -1.7432

        Corrected Log Koc .................................. : 3.2283

 

                        Estimated Koc: 1691 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.69

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.0724

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

                 2  Ether, aliphatic (-C-O-C-) .......... : -0.1812

        Corrected Log Koc .................................. : 3.4798

 

                        Estimated Koc: 3018 L/kg  <===========

Applicant's summary and conclusion