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Adsorption / desorption

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Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Koc value calculated by using a QSAR Method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations based on structure activity.See QMRF and QPRF in "Attached background material".
GLP compliance:
no
Remarks:
Not applicable
Type of method:
other: QSAR
Media:
other: QSAR
Radiolabelling:
no
Analytical monitoring:
no
Remarks:
Not applicable
Computational methods:
Koc has been calculated a Log Kow of 4.4 as input using the following equations:For non-polar compound (no correction factor):log Koc = 0.8679 Log Kow - 0.0004(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)With correction factors:log Koc = 0.55313 Log Kow + 0.9251 + ΣPfNwhere ΣPfN is the summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure.
Key result
Type:
Koc
Value:
ca. 886 dimensionless
Validity criteria fulfilled:
yes
Conclusions:
The Koc of substance CAS 106185-75-5 predicted from the log Kow value is 886.
Executive summary:

Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Koc of substance CAS 106185-75-5 predicted from the log Kow value is 886 L/kg (log Kow = 4.4).
Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Koc value calculated by using a QSAR Method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations by Molecular Connectivity Index (MCI)
GLP compliance:
no
Remarks:
Not applicable
Type of method:
other: QSAR
Media:
other: QSAR
Radiolabelling:
no
Analytical monitoring:
no
Remarks:
Not applicable
Computational methods:
Log
Key result
Type:
Koc
Value:
ca. 872.1 dimensionless
Transformation products:
no
Validity criteria fulfilled:
yes
Conclusions:
The Koc of substance CAS 106185-75-5 predicted from log Kow and KOCWIN v2.00 (EPISUITE 4.0 software) is 872.1
Executive summary:

Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Molecular Connectivity Index method predicted the following Koc: 872.1 L/kg.
Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Koc value calculated by using a QSAR Method without QMRF developped
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
no guideline required
Principles of method if other than guideline:
Koc was calculated from Log Kow according to equations from TGD 2003.
GLP compliance:
no
Remarks:
Not applicable
Type of method:
other: QSAR
Media:
other: QSAR
Radiolabelling:
no
Analytical monitoring:
no
Remarks:
Not applicable
Computational methods:
Koc was calculated from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the TGD, 2003: logKoc = 0.52 logKow + 1.02
Key result
Type:
Koc
Value:
ca. 2 032 dimensionless
Transformation products:
no
Validity criteria fulfilled:
yes
Conclusions:
The Koc of substance CAS 106185-75-5 predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic susbtances is 2032 L/Kg
Executive summary:

Koc has been predicted by calculations from log Kow using equations of Sabljic and Güsten (1995) for non hydrophobic susbtances.

The predicted Koc of substance CAS 106185-75-5 is 2032 L/kg (log Kow = 4.4).

Description of key information

Koc has been estimated by the geometric mean of three QSAR data.

Key value for chemical safety assessment

Koc at 20 °C:
1 162.3

Additional information

The adsorption coefficient (log Koc) was estimated by three QSAR models:

- KOCWIN v2.00 in EPI Suite (v4.0) - MCI method using log Kow

- KOCWIN v2.00 in EPI Suite (v4.0) - log Kow method

- A model described in Technical Guidance on Risk Assessment (European Chemicals Bureau, 2003) - Part III, Chapter 4, table 4, equation for non hydrophobic substances

The estimated Koc of 2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-(2E)-buten-1-ol is 1162.3 L/kg (geometric mean of three QSAR models).