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

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

toxicity to microorganisms

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:

Data is from OECD QSAR toolbox version 3.4 and QMRAF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Version / remarks:

No data available

Deviations:

not specified

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
-Common Name: D & C Red no. 27
- Molecular formula: C20H4Br4Cl4O5
- Molecular weight : 785.6746 g/mol
- SMILES:Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(O)c1Br)C21c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O1
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Details on sampling:

No data available

Vehicle:

not specified

Details on test solutions:

No data available

Test organisms (species):

Tetrahymena pyriformis

Details on inoculum:

No data available

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

No data available

Post exposure observation period:

No data available

Hardness:

No data available

Test temperature:

25°C

pH:

No data available

Dissolved oxygen:

Continuous supply of oxygen

Salinity:

No data available

Conductivity:

No data available

Nominal and measured concentrations:

No data available

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

9.062 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Growth

Remarks on result:

other: growth inhibition

Details on results:

No data available

Results with reference substance (positive control):

No data available

Reported statistics and error estimates:

No data available

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and "k" )  and "l" )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phenolphthaleins by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein binding by OECD ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as High reactive AND High reactive >> Activated haloarenes by DPRA Cysteine peptide depletion

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Low reactive AND Low reactive >> Activated haloarenes by DPRA Lysine peptide depletion

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones and Trihydroxybenzenes OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Coumarins OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation (indirect) >> Polynitroarenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Polynitroarenes OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Coumarins OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Br AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 17 - Halogens F by Chemical elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aromatic perhalogencarbons AND Aryl AND Aryl halide AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Heterocyclic spiro rings AND Isobenzofuran AND Lactone AND Phenol AND Xanthene by Organic Functional groups

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkoxy OR Alkyl arenes OR Carboxylic acid ester OR Ether by Organic Functional groups

Domain logical expression index: "k"

Similarity boundary:Target: Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(O)c1Br)C21c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Similarity boundary:Target: Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(O)c1Br)C21c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log BCF max which is >= 2.58 log(L/kg wet)

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log BCF max which is <= 3.41 log(L/kg wet)

Validity criteria fulfilled:

not specified

Conclusions:

The IGC50 value was estimated to be 9.062mg/l when 2',4',5',7'-tetrabromo- 4,5,6 ,7-tetrachloro-3',6'-dihydroxy-3H -spiro[2-benzofuran-1,9 '-xanthen] -3-one was exposed to Tetrahymena pyriformis for 48 hours.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on microorganisms was predicted for 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3', 6'-dihydroxy -3H-spiro[2-benzofuran-1,9'-xanthen]-3-one (15876-58-1). IGC50 value was estimated to be 9.062mg/l when 2',4',5',7'-tetrabromo- 4,5,6 ,7 -tetrachloro-3',6'-dihydroxy-3H-spiro [2-benzofuran-1,9' -xanthen]-3-one was exposed to Tetrahymena pyriformis for 48 hours.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on microorganisms was predicted for 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6' -dihydroxy -3H-spiro[2-benzofuran-1,9'-xanthen]-3-one (15876-58-1). IGC50 value was estimated to be 9.062mg/l when 2',4',5',7'-tetrabromo-4,5, 6,7 -tetrachloro-3',6'-dihydroxy-3H- spiro[2-benzofuran- 1,9'- xanthen]-3-one was exposed to Tetrahymena pyriformis for 48 hours.

Additional information

Based on the data for the terget chemical 2',4',5',7'-tetrabromo-4,5, 6,7 -tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one, study have been reviewed to determine the toxic nature of chemical (15876-58-1) on the growth of microorganisms.

In the first weight of evidence study for 2',4',5',7'-tetrabromo-4,5, 6,7 -tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one, QSAR 2017,Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on microorganisms was predicted for 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6' -dihydroxy-3H-spiro [2-benzofuran- 1,9'-xanthen]-3-one (15876-58-1). IGC50 value was estimated to be 9.062mg/l when 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy -3H- spiro [2-benzofuran-1,9'-xanthen]-3-one was exposed to Tetrahymena pyriformis for 48 hours.

In the second weight of evidence study for RA chemical rose bengal (632 -68 -8),The main objective of the study to evaluate the toxic effect of food dyeRose Bengal Paramecium caudatum. The effect of food dye on leucinea minopeptidase,acid phosphatise and y-glutamyl transpeptidasea ctivity in P. caudatum was also studied in order to investigate the mechanism of toxicity. In mean survival study test organism measures microscopically for 20 min. The concentration of test material in the bathing fluid was 0.1 or 1 .0%. The mean survival time of PC in 0.1% concentration varied with the chemical structure of the dye. Xanthene dye rose Bengal containing halogen atoms in their molecules showed smaller survival times,and thus these dyes were considered to be more toxic than other groups of dyes.The death rate of PC in 0.1% solution of these dyes was 100%. While in enzyme inhibition study test substance i.e Rose bengal inhibited LAP activity almost completely. The experimental results suggest that xanthene dye such as rose Bengal is most toxic to Paramecium caudatum when observed for 20 min at dose concentration of 0.1 %, the EC100 was 1000mg/l (0.1%) and MIC was 0.0095 mg/l on the basis of Mean Survival and enzyme inhibition effects. Thus overall experimental observation suggest that the test substance Rose Bengal (Cas no.632-68-8) is toxic to micro-organism i.e Paramecium caudatum.

In the another weight of evidence study by considering RA chemical (6441 -77 -6) phloxin,The main objective of the study to evaluate the toxic effect of food dye phloxin to Paramecium caudatum. The effect of food dye on leucinea minopeptidase,acid phosphatise and y-glutamyl transpeptidasea ctivity in P. caudatum was also studied in order to investigate the mechanism of toxicity. In mean survival study test organism measures microscopically for 20 min. The concentration of test material in the bathing fluid was 0.1 or 1 .0%. The mean survival time of PC in 0.1% concentration varied with the chemical structure of the dye. Xanthene dye phloxin containing halogen atoms in their molecules showed smaller survival times,and thus these dyes were considered to be more toxic than other groups of dyes.The death rate of PC in 0.1% solution of these dyes was 100%. While in enzyme inhibition study test substance i.e phloxinl inhibited LAP, AP and y-Glutamyl transpeptidase activity almost completely. The experimental results suggest that xanthene dye such as phloxin is most toxic to Paramecium caudatum when observed for 20 min at dose concentration of 0.1 %, the EC100 was 1000mg/l (0.1%) and MIC was 0.126 mg/l on the basis of Mean Survival and enzyme inhibition effects. Thus overall experimental observation suggest that the test substance phloxin is toxic to micro-organism i.e Paramecium caudatum. Thus overall experimental observation suggest that the test substance is toxic to micro-organism i.e Paramecium caudatum.

Based on the data for the terget chemical 2',4',5',7'-tetrabromo-4,5, 6,7 -tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one, it was concluded thet the chemical was toxic to the growth of microorganisms.