1-Butoxy-4-[4-(trans-4-ethylcyclohexyl)-1-cyclohexen-1-yl]-2,3-difluorobenzene

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

25 August 2020

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

Justification for type of information:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Qualifier:

according to guideline

Guideline:

other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Deviations:

not applicable

Principles of method if other than guideline:

Estimation of KOC using MCI and KOW method (KOCWIN v2.00)

GLP compliance:

no

Test temperature:

25°C

Key result

Sample No.:

#1

Type:

log Koc

Value:

6.76 dimensionless

Temp.:

25 °C

Remarks on result:

other: MCI method (KOCWIN v2.00)

Remarks:

The substance fall within the applicability domain of the MCI method.

Sample No.:

#2

Type:

log Koc

Value:

6.84 dimensionless

Temp.:

25 °C

Remarks on result:

other: KOW method (KOCWIN v2.00)

Remarks:

The substance does not fall within the applicability domain of the KOW method.

Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 13.135

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.4468

        Fragment Correction(s):

                 1  Ether, aromatic (-C-O-C-) ........... : -0.6791

        Corrected Log Koc .................................. : 6.7678

 

                        Estimated Koc: 5.858e+006 L/kg  <===========

The substance fall within the applicability domain of the MCI method.

 

Please refer to Annex I for QMRF and QPRF of MCI method.

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 10.60

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.7883

        Fragment Correction(s):

                 1  Ether, aromatic (-C-O-C-) ........... : 0.0559

        Corrected Log Koc .................................. : 6.8442

 

                        Estimated Koc: 6.986e+006 L/kg  <===========

 

Since the log Kow is outside of range of training and validation set, the substance does not fall within the applicability domain of the KOW method.

Validity criteria fulfilled:

yes

Conclusions:

The log KOC of the test item was determined to be 6.77 which is equal to a KOC value of 5.86E+06 L/kg using the MCI method. The substance is within the applicability domain of the model.

Executive summary:

The log KOC value of the test item was determined using two KOCWIN v2.00 QSAR methods: log KOW method and the MCI method.

The log KOC of the test item was determined to be 6.77 which is equal to a KOC value of 5.86E+06 L/kg using the MCI method. 

The log KOC of the test item was determined to be 6.84 which is equal to a KOC value of 6.99+06 L/kg using the KOW method. 

The log KOC and KOC value determined by the KOW method is less accurate than the log KOC and KOC value determined by the MCI method because the entered log Kow of 10.6 is outside of range of training and validation set.

Description of key information

The log KOC of the test item was determined to be 6.77 which is equal to a KOC value of 5.86E+06 L/kg using the MCI method. 

Key value for chemical safety assessment

Koc at 20 °C:

5 860 000

Additional information

The log KOC value of the test item was determined using two KOCWIN v2.00 QSAR methods: log KOW method and the MCI method.

The log KOC of the test item was determined to be 6.77 which is equal to a KOC value of 5.86E+06 L/kg using the MCI method. 

The log KOC of the test item was determined to be 6.84 which is equal to a KOC value of 6.99+06 L/kg using the KOW method. 

The log KOC and KOC value determined by the KOW method is less accurate than the log KOC and KOC value determined by the MCI method because the entered log Kow of 10.6 is outside of range of training and validation set.