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EC number: 205-371-4 | CAS number: 139-66-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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
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.
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