Diphenyl sulphide

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:

The supporting QMRF report has been attached.

Qualifier:

no guideline available

Principles of method if other than guideline:

Prediction is done using OECD QSAR Toolbox version 3.4 with respect to the descriptor log Kow.

GLP compliance:

not specified

Specific details on test material used for the study:

Name of test material (as cited in study report): Diphenyl sulphide
Molecular formula:C12H10S
Molecular weight:186.277 g/mol
Substance Type: Organic
Physical State: Liquid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Tetrahymena pyriformis

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

No data

Test temperature:

24 deg C

pH:

6.9

Dissolved oxygen:

No data

Salinity:

No data

Conductivity:

No data

Nominal and measured concentrations:

No data

Details on test conditions:

No data

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

49.94 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" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and "k" )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and "u" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl OR Sulfide by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl OR Overlapping groups OR Sulfide by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Sulfur, two aromatic attach OR Aromatic Carbon [C] OR Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aromatic compound OR Thioether by Organic functional groups, Norbert Haider (checkmol) ONLY

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 >> 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 >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives 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) >> Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide 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 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 and Naphthalenediimide 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.1.4

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals 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 >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition 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 >> 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: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.4

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael addition to activated double bonds OR AN2 >> Michael addition to activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael-type addition to activated double bonds in vinyl pyridines OR AN2 >> Michael-type addition to activated double bonds in vinyl pyridines >> Ethenyl Pyridines OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles (hypothesized) OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles (hypothesized) >> Heterocyclic Aromatic Amines OR Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized triple bond  OR Michael addition >> Michael addition on polarised Alkenes OR Michael addition >> Michael addition on polarised Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines or triazines  OR Radical reactions OR Radical reactions >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base OR Radical reactions >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SE reaction (CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base  OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base  >> Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Basesurface narcotics by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aromatic-H AND Benzene AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aromatic-CH2 by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aromatic-H AND Benzene AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Pyridine ring by Bioaccumulation - metabolism alerts

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aromatic-H by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aromatic-CH3 by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.26

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.93

Validity criteria fulfilled:

not specified

Conclusions:

The inhibition growth concentration (IGC50) of Diphenyl sulphide in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 49.94 mg/L.

Executive summary:

Based on predicted using OECD QSAR toolbox version 3.4 with respect to the descriptor log Kow, to assess the toxicity effect of Diphenyl sulphide (CAS No. 139-66-2) in microorganism (tetrahymena pyriformis) in a 48 hours of exposure. The inhibition growth concentration (IGC50) of Diphenyl sulphide in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 49.94 mg/L, indicating that the substance have no effect on microorganism. Therefore, it was concluded that Diphenyl sulphide (CAS No. 139-66-2) does not exhibit any toxic effects to microorganism.

Description of key information

Based on predicted using OECD QSAR toolbox version 3.4 with respect to the descriptor log Kow, to assess the toxicity effect of Diphenyl sulphide (CAS No. 139-66-2) in microorganism (tetrahymena pyriformis) in a 48 hours of exposure. The inhibition growth concentration (IGC50) of Diphenyl sulphide in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 49.94 mg/L, indicating that the substance have no effect on microorganism. Therefore, it was concluded that Diphenyl sulphide (CAS No. 139-66-2) does not exhibit any toxic effects to microorganism.

Key value for chemical safety assessment

EC50 for microorganisms:

49.94 mg/L

Additional information

Summarized result of the toxicity of chemical on the growth of microorganisms are as follows:

In a first study from QSAR toolbox version 3.4, Based on predicted using OECD QSAR toolbox version 3.4 with respect to the descriptor log Kow, to assess the toxicity effect of Diphenyl sulphide (CAS No. 139-66-2) in microorganism (tetrahymena pyriformis) in a 48 hours of exposure. The inhibition growth concentration (IGC50) of Diphenyl sulphide in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 49.94 mg/L, indicating that the substance have no effect on microorganism. Therefore, it was concluded that Diphenyl sulphide (CAS No. 139-66-2) does not exhibit any toxic effects to microorganism.

Similarly the second study for the structually similar read across chemical (103 -73 -1) was used from DOSE Data is from dictionary of Substances and their Effects. Acute toxicity of test substance phenetole on micro organism Photobacterium phosphoreum for 30 min. exposure was studied.The effective concentration (EC50) value of phenetole (Cas no.103 -73 -1) in microorganism (Photobacterium phosphoreum) in exposure period of 30 min study was determined to be 7.53 mg/L.

In the third study for the read across chemical (100 -47 -0) from peer reveiwed journal water research 2018 was used. Aim of the study was to determine the nature of chemical benzonitrile when comes in contact with bacteria Pseudomonas putida. Cell proliferation inhibition test (digestion test): The lowest concentration at which an initial inhibition of cell proliferation of microorganism takes place was also observed. The concentration of the bacterial suspension inhibition was measured by turbidimetrically. The pollutant solution of a known content was prepared in sterile double-distilled water. Four parallel dilution series was prepared in 300-ml Erlenmeyer flasks, stoppered with cotton-lined plastic caps. Each of the dilutions contains 1 part v/v of the pollutant solution in 2⁰to 2¹⁴parts v/v of mixture. Dilution of test solution was prepared as the measurement was based on the turbidity and thus subsequent dilutions was made. Each flask contains 80 ml of culture liquid at the start. Make up each flask of the three dilution series to be inoculated to 100ml by adding 5 ml each of stock solution I, 5 ml each of stock solution II and I0 ml each of the prepared bacterial suspension from the preliminary culture having a known adjusted extinction value. After the exposure of chemical, effect was observed at which cell proliferation inhibited. Based on the inhibition of proliferation rate of bacteria Pseudomonas putida due to exposure of chemical benzonitrile for 16 hrs, the LOEC was 11 mg/l.