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Diss Factsheets

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
Reference
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

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

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.

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.