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EC number: 272-028-3 | CAS number: 68649-42-3
- 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
Endpoint summary
Administrative data
Description of key information
Prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound Dialkyl(C1-C14)dithiophosphoric acid, zinc salt. The study assumed the use of male and female Wistar rats in subchronic study of 8 months. No significant alterations were noted at the dose level of 462.0mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for Dialkyl(C1-C14) dithiophosphoric acid, zinc salt is considered to be 462.0mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Repeated dose toxicity: via oral route - systemic effects
Link to relevant study records
- Endpoint:
- repeated dose toxicity: oral
- 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:
- Prediction is done using OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Dialkyl(C1-C14)dithiophosphoric acid, zinc salt
- Common name: Phosphorodithioic acid, O,O–di–C1–14–alkyl esters, zinc salts
- Molecular formula: C28H60O4P2S4Zn
- Molecular weight: 716.38 g/mol
- Smiles notation: [Zn+2].CCCCCCCOP(=S)([S-])OCCCCCCC.CCCCCCCOP(=S)([S-])OCCCCCCC
- InChl: 1S/2C14H31O2PS2.Zn/c2*1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;/h2*3-14H2,1-2H3,(H,18,19);/q;;+2/p-2
- Substance type: Organic
- Physical state: liquid - Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- Not specified
- Route of administration:
- oral: gavage
- Details on route of administration:
- Not specified
- Vehicle:
- not specified
- Details on oral exposure:
- Not specified
- Analytical verification of doses or concentrations:
- not specified
- Details on analytical verification of doses or concentrations:
- Not specified
- Duration of treatment / exposure:
- 8 weeks
- Frequency of treatment:
- Not specified
- Remarks:
- No data
- No. of animals per sex per dose:
- Not specified
- Details on study design:
- Not specified
- Positive control:
- Not specified
- Observations and examinations performed and frequency:
- Not specified
- Sacrifice and pathology:
- Not specified
- Other examinations:
- Not specified
- Statistics:
- Not specified
- Clinical signs:
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Gross pathological findings:
- not specified
- Neuropathological findings:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Details on results:
- Not specified
- Dose descriptor:
- NOAEL
- Effect level:
- 462 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No treatment related effect were observed at this dose
- Remarks on result:
- other: No effect were observed.
- Critical effects observed:
- not specified
- Conclusions:
- The predicted No Observed Adverse Effect Level (NOAEL) for Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3) is considered to be 462.0mg/Kg bw/day.
- 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 five closest read across substances, repeated dose oral toxicity was predicted for the test compound Dialkyl(C1-C14)dithiophosphoric acid, zinc salt. The study assumed the use of male and female Wistar rats in subchronic study of 8 months. No significant alterations were noted at the dose level of 462.0mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for Dialkyl(C1-C14)dithiophosphoric acid, zinc salt is considered to be 462.0mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" or "e" or "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Zinc metal and salts by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Soluble complexes of Zinc by
US-EPA New Chemical Categories
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Thiophosphate by
Organic Functional groups
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Overlapping groups
AND Thiophosphate by Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Phosphite, aliphatic attach [-O-P] AND
Sulfur, phosphorus attach [-S-] AND Thio-phosphorus [S=P] AND Zinc [Zn]
by Organic functional groups (US EPA)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Anion AND Cation by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Radical OR Radical >> Generation of reactive oxygen species OR
Radical >> Generation of reactive oxygen species >> Thiols OR Radical >>
Generation of ROS by glutathione depletion (indirect) OR Radical >>
Generation of ROS by glutathione depletion (indirect) >> Haloalkanes
Containing Heteroatom OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Diazenes OR Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism
via ROS formation (indirect) >> Haloalcohols OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitro Azoarenes OR SN1 OR SN1
>> Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers 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 attack after reduction and nitrenium ion formation OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Nitro Azoarenes OR SN2 OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction >> Haloalcohols OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines OR SN2 >> DNA alkylation OR SN2
>> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and
Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom
OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at
sp3-carbon atom >> Alpha-Haloethers by DNA binding by OASIS v.1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
OR Non binder, without OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides 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 >> Cyanoalkenes OR
SN1 OR SN1 >> Carbenium ion formation (enzymatic) OR SN1 >> Carbenium
ion formation (enzymatic) >> Carbenium ion OR SNAr OR SNAr >>
Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds OR SNAr >> Nucleophilic aromatic substitution on activated
aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds
by Protein binding by OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Anion AND Cation by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Dialkylether OR Ether OR Halogen
derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Anion AND Cation by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Nitro compound by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as SN1 by DNA binding by OECD
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 8.68
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 18.9
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 462 mg/kg bw/day
- Study duration:
- subchronic
- Species:
- rat
- Quality of whole database:
- Data is from QSAR K2
Repeated dose toxicity: inhalation - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: inhalation - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Repeated dose oral toxicity:
Prediction model based estimation and data available for the target chemical was reviewed to determine the toxic nature of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3)upon repeated exposure by oral, dermal and inhalation route of exposure. The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound Dialkyl(C1-C14)dithiophosphoric acid, zinc salt. The study assumed the use of male and female Wistar rats in subchronic study of 8 months. No significant alterations were noted at the dose level of 462.0mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for Dialkyl(C1-C14)dithiophosphoric acid, zinc salt is considered to be 462.0mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Another Repeated dose toxicity study was performed by WAHEED H. SIDDIQUI et al.( FUNDAMENTAL AND APPLIED TOXICOLOGY, 1993) to determine the oral toxic nature Quaternary Silsesquioxane (27668-52-6). Repeated oral toxicity test was performed in virgin female Sprague-Dawley derived Charles River CD rats using different concentrations of Quaternary Silsequioxane as 0,100,300 or 1000 mg/kg/day. Adult virgin female Sprague-Dawley rats were taken, mated with male and evidence of mating was detected and designated as Day 0 of gestation. Including control in all groups 25 rats were taken for treatment at each dose level. Doses were given orally from Days 6 through 15 at a constant volume of 10 ml/kg. Mortality, clinical signs, organ weight and fetuses were observed in maternal rats. No mortality was observed in study, no changes in clinical signs and behavior were observed. Mean body weight gains and feed consumption in treated animals were not affected during the study when compared to those of the control group. A slight but significant increase in relative liver-to- body- weight ratio was observed at the 1000 mg/kg/day dose level. Based on the result observed for maternal rats on mortality, clinical signs and organ weight, the Quaternary Silsesquioxane (27668-52-6) has a No Observed Adverse Effect Level (NOAEL) of 300 mg /kg/day concentration.
In another short-term repeated dose toxicity: oral study was performed by SIDS Initial Assessment Profile- Calcium stearate (CoCAM 2, 17-19 April 2012) for calcium distearate is 2000 mg/Kg to determine its toxic nature by oral route. 28 days repeated dose toxicity study was performed to determine the toxic nature of calcium distearate. 5 Male and 5 female rats per dose were fed by oral gavage the chemical at dose level of 0, 500, 1000 and 2000 mg/kg bw/day for 28 days. No death was observed in either sex. There were no treatment-related effects observed for clinical signs, body weight, food consumption, urinalysis, hematology, serum biochemistry, necropsy findings and organ weights at any dose. Based on the results, the NOAEL for repeated dose oral toxicity was considered to be 2000 mg/kg bw/day in both sexes
Repeated inhalation study:
The acute toxicity value for Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (as provided in section 7.2.2) is 5000mg/L. Also, given the use of the chemical as lubricant; repeated exposure by the inhalation route is unlikely since the use of respiratory mask is common practice in industries. Thus, it is expected that Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3)shall not exhibit 28 day repeated dose toxicity by the inhalation route. In addition, there is no data available that suggests that Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3) shall exhibit repeated dose toxicity by the inhalation route. Hence this end point was considered for waiver.
Repeated dermal study
The acute toxicity value for Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (as provided in section 7.2.3) is >2000 mg/kg body weight. Also, given the use of the chemical; repeated exposure by the dermal route is unlikely since the use of gloves is common practice in industries. Thus, it is expected that Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3)shall not exhibit 28 day repeated dose toxicity by the dermal route. In addition, there is no data available that suggests that Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3) shall exhibit repeated dose toxicity by the dermal route. Hence this end point was considered for waiver.
Justification
Based on the data available for the target chemical and its prediction, Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (68649-42-3) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.
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