4-methoxybenzyl alcohol

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

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:

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: REACH Guidance on QSAR R.6

Principles of method if other than guideline:

KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow

GLP compliance:

no

Type of method:

other: Calculation

Specific details on test material used for the study:

SMILES: COc1ccc(CO)cc1

Test temperature:

25 °C

Computational methods:

- Other: log Kow used for estimation: 1.05 (experimental value, 2015493_Partition Coefficient (n-octanol / water) using the HPLC Method, Noack-Laboratorien, Germany)

Key result

Type:

Koc

Value:

14.14 L/kg

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

Key result

Type:

log Koc

Value:

1.15 dimensionless

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

 

SMILES : COc1ccc(CO)cc1

MOL FOR: C8 H10 O2

MOL WT : 138.17

Koc Estimate from Log Kow:

 

        Log Kow (User entered): 1.05

        Non-Corrected Log Koc (0.55313 logKow + 0.9251): 1.5059

        Fragment Correction(s):

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

                 1  Aliphatic Alcohol (-C-OH): -0.4114

        Corrected Log Koc: 1.1504

 

                        Estimated Koc: 14.14 L/kg  

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log KOC of the test item was calculated to be 1.1504 at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOCWIN v2.00 the log KoC of the test item was calculated to be 1.1504 at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model isrelevant for theregulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

 

Reference 2

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:

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:

Version / remarks:

REACH Guidance on QSAR R.6

Principles of method if other than guideline:

KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)

GLP compliance:

no

Type of method:

other: Calculation

Specific details on test material used for the study:

SMILES: COc1ccc(CO)cc1

Test temperature:

25.0 °C

Key result

Type:

Koc

Value:

13.75 L/kg

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

Key result

Type:

log Koc

Value:

1.138 dimensionless

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

 

SMILES : COc1ccc(CO)cc1

MOL FOR: C8 H10 O2

MOL WT : 138.17 g/mol

 

Koc Estimate from MCI:

        First Order Molecular Connectivity Index: 4.864

        Non-Corrected Log Koc (0.5213 MCI + 0.60): 3.1352

        Fragment Correction(s):

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

                 1  Aliphatic Alcohol (-C-OH): -1.3179

        Corrected Log Koc: 1.1382

 

                        Estimated Koc: 13.75 L/kg  

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log KOC of the test item was calculated to be 1.1382 at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOCWIN v2.00 the log KoC of the test item was calculated to be 1.1382 at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model isrelevant for theregulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

 

Reference 3

Endpoint:

adsorption / desorption: screening

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter

Description of key information

In accordance with REACH Annex VIII, the adsorption/desorption study does not need to be conducted because the substance is readily biodegradable and has a low log Pow of 1.05.

Additionally, the log KOC value was calculated to be 1.1504 using the KOW method (KOCWIN v2.00). Based on this result, adsorption of the test item to solid soil phase is not expected.

Key value for chemical safety assessment

Koc at 20 °C:

13.945

Additional information

The adsorption/desorption study does not need to be conducted because the substance is readily biodegradable and has a low log Pow of 1.05.

For completeness, Koc QSAR data have been derived from EPI Suite: First Order Molecular Connectivity Index log Koc was calculated to be 1.1382 and Koc to be 13.75 L/kg, respectively. Using the Kow method the log Koc was calculated to be 1.1504 and the KOC to be 14.14 L/kg, respectively.

The key log KOC is considered to be the mean of both values, i.e. 1.144 Based on the log Koc value of 1.144, adsorption of the test item to solid soil phase is not expected.

[LogKoc: 1.144]