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

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.3.3 and QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Predicted data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

no

Specific details on test material used for the study:

- Name of test material :- Dialuminium 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

Analytical monitoring:

no

Vehicle:

no

Test organisms (species):

Tetrahymena pyriformis

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

22.62 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth inhibition

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phenols (Chronic toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl OR Aryl halide OR Carboxylic acid OR Fused carbocyclic aromatic OR Fused saturated heterocycles OR Phenol OR Xanthene by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aryl OR Aryl halide OR Carboxylic acid OR Overlapping groups OR Phenol OR Xanthene by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon, two phenyl attach [-C-]  OR Aliphatic Oxygen, two aromatic attach [-O-] OR Aromatic Carbon [C] OR Bromine, aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Hydroxy, aromatic attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Oxygen, two olefinic attach [-O-] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic compound OR Aryl bromide OR Aryl halide OR Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative OR Diarylether OR Ether OR Halogen derivative OR Heterocyclic compound OR Hydroxy compound OR Phenol by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

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 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR Non-covalent interaction >> DNA intercalation >> Aminoacridine DNA Intercalators OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism by ROS formation OR Radical >> Radical mechanism by ROS formation >> Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> C-Nitroso Compounds OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium ion formation >> C-Nitroso Compounds OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Schiff base formers OR Schiff base formers >> Direct Acting Schiff Base Formers OR Schiff base formers >> Direct Acting Schiff Base Formers >> Alpha-beta-dicarbonyl OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Carbenium Ion Formation >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Activated haloarenes OR High reactive >> alpha,beta-carbonyl compounds with polarized multiple bonds OR High reactive >> Vinyl pyridines by DPRA Cysteine peptide depletion

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic acid   [-C(=O)-OH] AND Aromatic alcohol  [-OH] AND Aromatic bromide   [-Br] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH AND Aromatic-H AND Benzene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] OR Aliphatic acid   [-C(=O)-OH] OR Aliphatic amine   [-NH2  or  -NH-] OR Amide   [-C(=O)-N  or -C(=S)-N] OR Aomatic Sulfur OR Aromatic amine   [-NH2  or  -NH-] OR Aromatic chloride   [-CL] OR Aromatic fluoride   [-F] OR Aromatic iodide   [-I] OR Aromatic-CH2 OR Aromatic-CH3 OR Biphenyl OR -C=CH  [alkenyl hydrogen] OR Carbon with 4 single bonds & no hydrogens OR -CH-   [linear] OR -CH2-  [cyclic] OR -CH2-  [linear] OR Cyanide / Nitriles   [-C#N] OR Ester   [-C(=O)-O-C] OR Fluorine  [-F] OR Furan or Thiofuran OR Ketone   [-C-C(=O)-C-] OR Linear C4 terminal chain  [CCC-CH3] OR Methyl  [-CH3] OR Naphthalene OR Number of fused 5-carbon aromatic rings OR Polycyclic -CH3 (3 fused rings or less) OR Pyridine ring OR Thiazole Ring OR Triazole Ring OR Unsubstituted aromatic (3 or less rings) OR Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

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 F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log BCF max which is >= 2.47 log(L/kg wet)

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log BCF max which is <= 4.33 log(L/kg wet)

Conclusions:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organism predicted for Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS: 15876-39-8). Lethal concentration i.e IGC50 value estimated to be 22.62 mg/l for Tetrahymena pyriformis for 48 hrs duration.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organism predicted for Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS: 15876-39-8). Lethal concentration i.e IGC50 value estimated to be 22.62 mg/l for Tetrahymena pyriformis for 48 hrs duration.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organism predicted for Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS: 15876-39-8). Lethal concentration i.e IGC50 value estimated to be 22.62 mg/l for Tetrahymena pyriformis for 48 hrs duration.

Key value for chemical safety assessment

EC50 for microorganisms:

22.62 mg/L

Additional information

Following studies for the target and read across chemical includes perdicted data from OECD QSAR toolbox and experimental data from peer reviewed journal to conclude the extent of Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS: 15876-39-8) toxicity towards micro-oragnism as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to micro-organism predicted for Di aluminium tris [2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate] (CAS: 15876-39-8). Lethal concentration i.e IGC50 value estimated to be 22.62 mg/l for Tetrahymena pyriformis for 48 hrs duration.

The above predicted data is supported by the experimental data of read across disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate (CAS: 17372 -87-1) from ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, Nov. 2002, suggests that the Toxicity to micro-organisms study was conducted on Staphylococcus aureus of enterotoxigenic strain ATCC 13565.

 For the preparation of dye solution, a test portion (approximately 10 mg) was placed in a 10-ml volumetric flask, which was wrapped in aluminum foil, and dissolved by adding aqueous sodium hydroxide (approx. 0.4% NaOH) (1 ml) and water (9 ml).Inoculum was prepared inbrain heart infusion broth (BHI). Cultures were incubated shaking (200 rpm) at 37°C. All the experiments were conducted under conditions of standard room illumination (fluorescent ceiling light, Sylvania Octron 4100K) in tubes containing 3 ml of medium. Growth was analyzed by measuring turbidity (absorbance at a wavelength of 660 to 680 nm) with a spectrophotometer (Spectronic 21D). Experiments were initiated with  ̴0.2 ml of inoculum from a fresh culture grown aerobically at an optical density (OD) of ̴1. Colony counts were measured on BHI plates.

 For the study,a 300-µl aliquot of dye solution (1 mg/ml) was mixed with 0.7 ml of BHI and then added to a tube of diluted culture. The tubes were aerated vigorously, and the OD was measured every 45 min to check culture growth. The survival rate was measured by plating serial dilutions of a sample taken during the experiment on BHI plates.

 During the study period of 250 mins, OD was measured every 45 mins to check culture growth.Experiment was performed in triplicate on separate days to ascertain reproducibility.As the test substance do not have any activity againstS. aureusi.e, no difference was observed between the treated test tubes and the control tubes, the NOEC value was found to be 100 mg/l.

Thus, based on above all experimental studies for micro organisms, it can be concluded that the target chemical Eosine (CAS No. 17372-87-1) can be considered as non-toxic to micro organisms.