Oxazolidine, 3-butyl-2-(1-ethylpentyl)-

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

from 2005-04-07 to 2005-04-13

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

As the adsorption of the test item could not be determined experimentally, the Koc was estimated using PCKOW method from EpiSuite and reported in the final study report.

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))

Deviations:

yes

Remarks:

Estimation of KOC was performed using specialist chemical estimation software.

Principles of method if other than guideline:

No determination was possible using the HPLC screening method, according to EU Method C.19 for the following reasons:
i) As the test material was found to hydrolyse rapidly, it was considered that it would react with the mobile phase (containing 45% water) used.
ii) At the specified pH range for testing (approximately 5.5 to 7.5), the test material was estimated to be cationic (pKa calculated to be 7.4, but shown by method development to be ionised up to approximately pH 10). Cationic species are known to interact with the column used via ionic interactions with the silanol groups present on the stationary phase.

Therefore, a calculated estimate of KOC wa performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency).

GLP compliance:

yes (incl. QA statement)

Type of method:

other: calculation

Radiolabelling:

no

Computational methods:

A calculated estimate of KOC was performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency). The accuracy of the software in its ability to assess the adsorption coefficient of reference compounds containing functional groups present in the test material (including tertiary amines and heterocyclic rings) were compared to available literature values.

Key result

Type:

Koc

Value:

1 411 L/kg

Remarks on result:

other: The Koc of the test material was estimated using specialist chemical estimation software.

Key result

Type:

log Koc

Value:

3.15 dimensionless

Remarks on result:

other: The Koc of the test material was estimated using specialist chemical estimation software.

Validity criteria fulfilled:

not applicable

Conclusions:

The KOC of the test material was estimated to be 1411 (log Koc = 3.15).

Executive summary:

No determination of adsorption coefficient was possible using the HPLC Screening method according to EU Method C.19 as the test material was expected to hydrolyse rapidly within the mobile phase (containing 45 % water) used. Furthermore, at the specified pH range for testing (approximately 5.5 to 7.5), the test material was estimated to be cationic and thus, is expected to interact with the column used via ionic interactions on the silanol groups present on the stationary phase.

Therefore, a calculated estimate of KOC was performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency).

The adsorption coefficient was estimated to be 1411 (log Koc = 3.15).

However, due to the rapid hydrolysis of the test material and the fact that it would most likely be ionised in the environmental pH range, the actual uptake into soil may differ from that indicated by this result.

Reference 2

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-10-30

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

Test temperature:

25 °C

Computational methods:

- Other: log Kow used for estimation: 4.20 (experimental value, IUCLID Section 4.8)

Key result

Type:

Koc

Value:

1 237 L/kg

Temp.:

25 °C

Remarks on result:

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

Type:

log Koc

Value:

3.09 dimensionless

Temp.:

25 °C

Remarks on result:

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

Koc Estimate from Log Kow:

-------------------------

Log Kow (User entered): 4.20

Non-Corrected Log Koc (0.55313 logKow + 0.9251): 3.2482

Fragment Correction(s):

3 Nitrogen to Carbon (aliphatic) (-N-C)  : -0.0654

1 Ether, aliphatic (-C-O-C-)                  : -0.0906

Corrected Log Koc: 3.0923

Estimated Koc: 1237 L/kg

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log KOC of the test item was calculated to be 1237 L/kg at 25 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered accurate.

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 1237 L/kg 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 is applicable to the query 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 is relevant for the regulatory 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

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-10-30

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 first-order Molecular Connectivity Index (MCI)

GLP compliance:

no

Type of method:

other: calculation

Test temperature:

25 °C

Key result

Type:

Koc

Value:

1 484 L/kg

Temp.:

25 °C

Remarks on result:

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

Type:

log Koc

Value:

3.17 dimensionless

Temp.:

25 °C

Remarks on result:

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

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index: 7.829

Non-Corrected Log Koc (0.5213 MCI + 0.60): 4.6812

Fragment Correction(s):

3 Nitrogen to Carbon (aliphatic) (-N-C)   : -0.6382

1 Ether, aliphatic (-C-O-C-)                    : -0.8716

Corrected Log Koc: 3.1714

Estimated Koc: 1484 L/kg

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log KOC of the test item was calculated to be 1484 L/kg at 25 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered accurate.

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 1484 L/kg 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 is applicable to the query 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 is relevant for the regulatory 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.

Description of key information

The KOC of the test material was estimated to be 1484 (log Koc = 3.17).

Key value for chemical safety assessment

Koc at 20 °C:

1 484

Additional information

No determination of adsorption coefficient was possible using the HPLC Screening method according to EU Method C.19 as the test material was expected to hydrolyse rapidly within the mobile phase (containing 45 % water) used. Furthermore, at the specified pH range for testing (approximately 5.5 to 7.5), the test material was estimated to be cationic and thus, is expected to interact with the column used via ionic interactions on the silanol groups present on the stationary phase. Therefore, a calculated estimate of KOC was performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency).

The adsorption coefficient was estimated to be 1411 (log Koc = 3.15). However, due to the rapid hydrolysis of the test material and the fact that it would most likely be ionised in the environmental pH range, the actual uptake into soil may differ from that indicated by this result.

Additionally, an estimation of the Koc was performed with current QSAR models using the Kow method and the MCI method. Using the Kow Method, the Koc was estimated to be 1237 L/kg. Using the MCI method the Koc was estimated to be 1484 L/kg. For both methods, the test item is in the applicability domain, threfore, the predictions are considered as valid. For further risk assessment the Koc value of 1484 L/kg was used.