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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption, other
Type of information:
other: Type not specified in the reference, but expected to be experimental
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
no guideline available
Principles of method if other than guideline:
Reliable secondary literature source, but with no data about the method used given.
Type of method:
other: No method given in literature source.
Key result
Type:
Koc
Value:
116 dimensionless
Key result
Type:
log Koc
Value:
2.06 dimensionless
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
QSAR run on 15 October 2018.
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
REASON FOR QSAR ASSESSMENT
A log Koc value is available for the test substance, Bromoform, from a handbook of chemical data; however, the reference lacked any methodological detail and consequently there was some doubt about its reliability. This QSAR assessment was undertaken to strengthen the adsorption / desorption dataset.

QSAR DETAILS

1. MODEL (incl. version number) KOCWIN Module (Version 2.00) of United States Environmental Protection Agencies EPI Suite QSAR Program (version 4.11)

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

C(Br)(Br)Br

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

The United States Environmental Protection Agencies EPI Suite QSAR Program is a well recognised system for calculation of various environmentally relevant endpoints nad has been used widely for many years.

Reason / purpose:
other: Reference to handbook data as a comparison with QSAR calculated data. This was to ensure handbook and QSAR calculated data was similar and hence strengthen the confidence in the QSAR.
Qualifier:
no guideline available
Principles of method if other than guideline:
A Quantitative Structure Activity Relationship (QSAR) calculation method was used. The software used was the KOCWIN (Version 2.00) a module within the United States Environmental Protection Agencies EPI Suite QSAR Program (version 4.11)
GLP compliance:
no
Type of method:
other: Calculation using Quantitative Structure Activity Relationship (QSAR) Method
Key result
Type:
other: Log Koc (corrected)
Remarks:
Estimated from Log Kow (QSAR estimate)
Value:
2.08 dimensionless
Type:
other: KOC
Remarks:
Estimated from log Kow (QSAR estimate)
Value:
120.9 L/kg
Type:
other: Experimental Log koc
Remarks:
QSAR System Internal experimental database value
Value:
2.06 dimensionless
Validity criteria fulfilled:
not applicable
Conclusions:
The Koc of Bromoform calculated from the Log Kow by KOCWIN (Version 2.00) a module within the United States Environmental Protection Agencies EPI Suite QSAR Program (version 4.11) was 120.9 L/kg. The LogKow was estimated to be 2.08 and the experimental Log Koc matched to an internal database was 2.06.
Executive summary:

Introduction

A log Koc value is available for the test substance, Bromoform, from a handbook of chemical data; however, the reference lacked any methodological detail and consequently there was some doubt about its reliability. To strengthen the adsorption / desorption dataset a QSAR assessment of the log Koc of Bromoform was therefore also undertaken using the United States Environmental Protection Agencies EPI Suite QSAR Program.

Method

The Log Koc value for Bromoform was calculated using KOCWIN module of United States Environmental Protection Agencies EPI Suite Program (version 4.11). The koc value was derived from the Log pow value.

 

Result

The Log Koc value calculated by KOCWIN was 2.08. An experimental log Koc of 2.06 was also identified in an internal database of experimental values.

Conclusion

The Koc of Bromoform calculated from the Log Kow by KOCWIN (Version 2.00) a module within the United States Environmental Protection Agencies EPI Suite QSAR Program (version 4.11) was 120.9 L/kg. The LogKow was estimated to be 2.08 and the experimental Log Koc matched to an internal database was 2.06. 

Description of key information

Adsorption coefficient of Bromoform calculated by KOCWIN module.

Key value for chemical safety assessment

Koc at 20 °C:
2.08

Additional information