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Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2013
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:
1. SOFTWARE
EpiSuite v4.1, US EPA

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OCCOC)C(=C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attachment

5. APPLICABILITY DOMAIN
see attachment

6. ADEQUACY OF THE RESULT
The prediction of low adsorption potential is in line with the low log Kow.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimation by calculation using EPIWEB version 4.1, KOCWIN v2.00
GLP compliance:
no
Type of method:
other: Estimation by calculation
Type:
log Koc
Value:
1.49 dimensionless
Temp.:
25 °C
Remarks on result:
other: Kow method
Type:
log Koc
Value:
0.87 dimensionless
Temp.:
25 °C
Remarks on result:
other: MCI method

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCCOC)C(=C)C

CHEM  : MTMA

MOL FOR: C7 H12 O3

MOL WT : 144.17

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 4.681

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0399

Fragment Correction(s):

1  Ether, aliphatic (-C-O-C-) .......... : -0.8716

1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 0.8713

Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000

 

Estimated Koc: 10 L/kg  <===========

 

Koc Estimate from Log Kow:

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

Log Kow (User entered  ) ......................... : 1.30

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.6442

Fragment Correction(s):

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

1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656

Corrected Log Koc .................................. : 1.4880

 

Estimated Koc: 30.76 L/kg  <===========

Conclusions:
The log Koc of MTMA estimated by calculation was 1.49 (Kow method) and 0.87 (MCI method) (EPIWEB v4.1, KOCWIN v2.00).
Executive summary:

The log Koc of MTMA estimated by calculation was 1.49 (Kow method) and 0.87 (MCI method) (estimated with EPIWEB version 4.1, KOCWIN v2.00).

Description of key information

The log Koc of MTMA estimated by calculation was 1.49 (Kow method) and 0.87 (MCI method) (EPIWEB version 4.1, KOCWIN v2.00).

Key value for chemical safety assessment

Koc at 20 °C:
7.41

Additional information

In accordance with column 2 of REACH annex IX, 9.3.1., no study on adsorption/desorption is required based on a log Kow of 1.3. Moreover, the substance is considered to be readily biodegradable.

However, a calculated adsorption coefficient is provided: The log Koc of MTMA estimated by calculation was 1.49 (Kow method) and 0.87 (MCI method) (estimated with EPIWEB version 4.1, KOCWIN v2.00).

[LogKoc: 0.87]