Cyclohexanepentanol, .beta.-methyl-

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Please refer to the document (QMRF & QPRF) provided in the endpoint summary.

Justification for type of information:

QSAR prediction

Qualifier:

equivalent or similar to guideline

Guideline:

other: REACH guidance on QSARs R.6, May 2008

Principles of method if other than guideline:

KOCWIN v2.00 model for estimation of the soil adsorption coefficient (KOC) based on reliable, measured data

GLP compliance:

no

Type:

Koc

Value:

2 788

Temp.:

22 °C

Remarks on result:

other: KOCWIN v2.00

Key result

Type:

log Koc

Value:

3.5

Temp.:

22 °C

Remarks on result:

other: KOCWIN v2.00

Applicability domain:

(R,S)-5-Cyclohexyl-2-methyl-pentan-1-ol is a unipolar cyclic alkane with a polar component, i.e., the aliphatic alcohol group that is within the domain of the KOCWIN v2.00 logKOCrulebase. The structural fragments identified and their maximum number of instances in any of the 447 training set compounds are listed in Appendix 3 of the attached document.

 

Uncertainty of prediction:

Based on the algorithm and parameter of KOCWIN for the prediction of physico-chemical data of the chemical, no uncertainty could be found in both models.

 

Mechanistic domain:

It has been observed that sorption generally increases with increasing hydrophobicity of the substance. As a consequence, a strong linear relationship exists between Koc and Kow. This relationship serves as the basis for the logKow Method. A distinction is made between polar and non-polar chemicals, and additional correction factors are taken into account for the presence of the structural fragments in the molecule.

Validity criteria fulfilled:

yes

Conclusions:

For the substance (R,S)-5-cyclohexyl-2-methyl-pentan-1-ol a logKOC value of 3.5 at 22°C is calculated by predicting with the logKOW based algorithm of the KOCWIN model v2.00 which corresponds to a KOC value of 2788 L/kg.

Description of key information

Soil adsorption coefficient (KOC): 2788 L/kg at 22 °C (logKOC: 3.5 at 22 °C)

Additional information

For the test substance a logKOC value of 3.5 at 22 °C is determined by predicting with the logKOW based algorithm of the KOCWIN model v2.00 which corresponds to a KOC value of 2788 L/kg at 22 °C. According to the McCall classification scheme of soil mobility potential, the test substance is classified as slightly mobile.