Dialuminium tris[2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate]

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW.

Qualifier:

according to guideline

Guideline:

other: refer principle below

Principles of method if other than guideline:

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW.

GLP compliance:

not specified

Type of method:

other: calculation

Media:

soil

Specific details on test material used for the study:

- Name of test material (as cited in study report):Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate]
- Molecular formula :C20H8Br4O5.2/3Al
- Molecular weight :1991.5992 g/mol
- InChl :1S/3C20H8Br4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6
- Substance type:Organic
- Physical state:Solid

Radiolabelling:

not specified

Computational methods:

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for CAS 15876-39-8 was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). The compound was based on these Koc predicted to have strong sorption to soil and sediment. The risk of migration to groundwater should therefore be low.

Key result

Sample No.:

#1

Type:

log Koc

Value:

3.229

Remarks on result:

other:

Remarks:

calculated based on Kow

Adsorption and desorption constants:

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for CAS 15876-39-8 was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). The compound was based on these Koc predicted to have strong sorption to soil and sediment. The risk of migration to groundwater should therefore be low.

Details on results (Batch equilibrium method):

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for CAS 15876-39-8 was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). The compound was based on these Koc predicted to have strong sorption to soil and sediment. The risk of migration to groundwater should therefore be low.

Validity criteria fulfilled:

yes

Conclusions:

The logarithmic Koc for Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium  tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.

Executive summary:

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium  tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.

Description of key information

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium  tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

1 990.65

Additional information

Results of prediction of target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) and supporting weight of evidence study of its read across chemical adsorption endpoint were summarized below.

KOCWIN™ formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: “the Sabljic molecular connectivity method” with improved correction factors and the traditional method based on log KOW. The logarithmic Koc for target chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) was calculated to 4.221 (molecular connectivity method) and 3.229 (Kow method). On the basis on these predicted log Koc values the target chemical Di aluminium  tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] by Kow method it can be concluded that this test chemical can have moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.

In the supporting weight of evidence study for its read across chemical 2-(3,6-dihydroxy-2,4,5,7-tetrabromoxanthen-9-yl)-benzoic acid(D&C Red No. 21) the Organic carbon-water partition coefficient i.e adsorption coefficient (Log Koc) by PCKOCWIN 2000 model was estimated to be 4.276. This log Koc value indicate that the read across chemical 2-(3,6-dihydroxy-2,4,5,7-tetrabromoxanthen-9-yl)-benzoic acid (D&C Red No. 21) has strong sorption to soil and sediment and therefore has negligible to slow migration potential to ground water.

Both the studies indicate that the test chemical Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS 15876-39-8) can have strong sorption to soil and sediment and therefore has negligible to slow migration potential to ground water.

[LogKoc: 3.299]