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Endpoint:
adsorption / desorption: screening
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) 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
Deviations:
no
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: [Li]Br
Test temperature:
25 °C
Key result
Type:
log Koc
Value:
1.121 dimensionless
Temp.:
25 °C
Remarks on result:
other: The substance is not within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

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

SMILES : [Li]Br

CHEM : Lithium bromide

MOL FOR: Br1 Li1

MOL WT : 86.84

 

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

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

WARNING - The entered structure is an INORGANIC Compound. Inorganic compounds were not included in the training data set for the methodology utilized in this program. Therefore, inorganic compounds are outside the estimation domain.

 

Koc Estimate from MCI:

First Order Molecular Connectivity Index

1.000

Non-Corrected Log Koc (0.5213 MCI + 0.60)

1.1211

Fragment Correction(s)

None

Corrected Log Koc

1.1211

 

Conclusions:
Using KOCWIN v2.00 the log KOC of the test item was calculated to be 1.121 (Koc = 13.22 L/kg) at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.
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 1.121 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.

 

Endpoint:
adsorption / desorption: screening
Data waiving:
other justification
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
Justification for type of information:
In accordance to column 2 of REACH Regulation (EC) No 1907/2006, Annex VIII, section 9.3.1, the adsorption/desorption screening test does not need to be conducted as due to its physico-chemical properties a low adsorption potential for lithium bromide is expected. The theoretical, calculated log Pow is very low, as expected for an inorganic salt.
Reason / purpose for cross-reference:
data waiving: supporting information

Description of key information

In accordance to column 2 of REACH Regulation (EC) No 1907/2006, Annex VIII, section 9.3.1, the adsorption/desorption screening test does not need to be conducted as due to its physico-chemical properties a low adsorption potential for lithium bromide is expected. The theoretical, calculated log Pow is very low, as expected for an inorganic salt.

Key value for chemical safety assessment

Koc at 20 °C:
13.22

Additional information

Lithium bromide quickly dissociates in water forming the lithium and bromide ion. The calculation of adsorption of lithium bromide with EPI Suite v4.11 can be seen as estimation as only a few inorganic compounds were included in the training data set of the program. But taken into account the quick dissociation of lithium bromide in water this EPI Suite estimation can be regarded as adequate enough to be used for the risk assessment.

The absorption affinity of lithium bromide was estimated using KOCWIN v2.00 embedded in EPI Suite v4.11 of EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC). The program is a screening level tool and estimates the soil sorption coefficient log Koc of chemicals using a molecular topology/fragment contribution method. Lithium bromide has a molecular weight of 86.85 g/mol and therefore does fit the applicability domain of this model. A log Koc of 1.121 (Koc = 13.22 L/kg) was derived for lithium bromide.