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Environmental fate & pathways

Adsorption / desorption

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adsorption / desorption: screening
Type of information:
Adequacy of study:
key study
Study period:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, limitations in design and reporting but otherwise adequate for assessment
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
(Q)SAR: QSAR linear regression analysis equations were developed utilizing Molecular Connectivity Index (MCI) and with log Kow as descriptor variable. Equations were calculated using data gathered from Schuurmann (2006) and other sources, split into polar and non-polar groups.
GLP compliance:
not specified
Type of method:
other: calculation
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
no data reported
not specified
Test temperature:
no data reported
Analytical monitoring:
not specified
Details on sampling:
no data reported
Details on matrix:
no data reported
Details on test conditions:
no data reported
log Koc
Remarks on result:
other: Molecular connectivity index
log Koc
Remarks on result:
other: estimate from log Kow

As a reminder Log Kow(version 1.68 estimate): 1.37


MOL FOR: C6 H10 O1

MOL WT : 98.15

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

Koc Estimate from MCI:

First Order Molecular Connectivity Index : 3.126

Non-Corrected Log Koc (0.5213 MCI + 0.60) : 2.2293

Fragment Correction(s): 1 Ketone (-C-CO-C-): -1.1290

Corrected Log Koc : 1.1003

Estimated Koc: 12.6 L/kg

Koc estimate from log Kow:

Log Kow (experimental DB): 1.37

Non-corrected Log Koc (0.55313 logKow + 0.9251): 1.6829

Fragment correction(s) : 1 Ketone (-C-CO-C-): 0.1956

Corrected Log Koc : 1.8785

Estimated Koc: 75.59 L/kg

Calculation of log Koc made with KOCWIN delivers 2 results corresponding to 2 approaches, direct (MCI) log Koc = 1.1 and indirect (from log Kow) log Koc = 1.9.
Executive summary:

The use of a QSAR to predict the log Kow is an appropriate technique. The substance falls within the applicability domain of the model.

Description of key information

A valid QSAR gives a log Koc of 1.1

Key value for chemical safety assessment

Koc at 20 °C:

Additional information

[LogKoc: 1.1]