Butane-1,4-diol

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

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 limited 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:

1. Estimation, USEPA KOCWIN v2.0 (February 2009), Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
2. A traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient (log Kow) (Doucette, 2000).  Since an expanded experimental Koc database was available from the new MCI regression, a log Kow estimation methodology was used that is potentially more accurate than existing log Kow QSARs for diverse structure datasets. Effectively, the new log Kow methodology simply replaces the MCI descriptor with log Kow and derives similar equations.  The derivation uses the same training and validation data sets.  The training set is divided into the same non-polar (no correction factors) and correction factor sets.  The same correction factors are also used.
(Doucette, W.J.  2000.  Soil and sediment sorption coefficients.  In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.), Boca Raton, FL: Lewis Publishers (ISBN 1-56670-456-1)).

GLP compliance:

no

Type of method:

other: calculation

Test temperature:

25 °C

Key result

Type:

Koc

Value:

0.44 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:

-0.357 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 : OCCCCO

CHEM : 1,4-Butanediol

MOL FOR: C4 H10 O2

MOL WT : 90.12

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from Log Kow:

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

Log Kow (experimental DB) ......................... : -0.83

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.4660

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -0.8229

Corrected Log Koc .................................. : -0.3569

Estimated Koc: 0.4397 L/kg <===========

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log Koc of the test item was calculated to be -0.3569 at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The log Koc 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 -0.3569 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 2

Endpoint:

adsorption / desorption: screening

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 first-order Molecular Connectivity Index (MCI)

GLP compliance:

no

Type of method:

other: calculation

Test temperature:

25 °C

Key result

Type:

Koc

Value:

1 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:

-0.517

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 : OCCCCO

CHEM : 1,4-Butanediol

MOL FOR: C4 H10 O2

MOL WT : 90.12

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 2.914

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.1190

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

Corrected Log Koc .................................. : -0.5168

Over Correction Adjustment to Lower Limit Log Koc ... : 0.0000

Estimated Koc: 1 L/kg

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log KOC of the test item was calculated to be -0-5168 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 -0.5168 at 25 °C (EPI Suite, 2014).

 

The adequacy of a prediction depends on the following conditions:

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


2. 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;


3. 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;


4. 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

Results of QSAR prediction using KOCWINv2.00:

MCI method: log Koc = -0.5168, Koc = 1 L/kg

Kow method: log Koc = -0.3569, Koc = 0.4397 L/kg

Mean of both methods: Koc = 0.7199 L/kg

 

Key value for chemical safety assessment

Koc at 20 °C:

0.72

Additional information

KOCWIN Program (v2.00) Results:

==============================

SMILES : OCCCCO

CHEM : 1,4-Butanediol

MOL FOR: C4 H10 O2

MOL WT : 90.12

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 2.914

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.1190

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

Corrected Log Koc .................................. : -0.5168

Over Correction Adjustment to Lower Limit Log Koc ... : 0.0000

Estimated Koc: 1 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (experimental DB) ......................... : -0.83

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.4660

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -0.8229

Corrected Log Koc .................................. : -0.3569

Estimated Koc: 0.4397 L/kg <===========

The log Koc value was predicted with the program KOCWIN and with two methods (MCI and KOC method). The results are in a comparable range (Koc = 1 L/kg and Koc = 0.4397 L/kg). These values indicate a very high mobility in soil and sediment according to the classification scheme of McCall et al. (1981). This is also true for the handbook data (supporting study) available, predicting a Koc value of 8.4.