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EC number: 246-805-2 | CAS number: 25306-75-6
Toxicity to reproduction
Administrative data
- Endpoint:
- reproductive toxicity, other
- Remarks:
- QSAR model,Estrogen Receptor Binding method, relevant for reproductive toxicity endpoints in fish and mammals.
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction:Accepted Estrogen Receptor Binding QSAR method for chemicals properties assessment.. This method is relevant for reproductive toxicity endpoints in fish and mammals.
Data source
Referenceopen allclose all
- Reference Type:
- other: QSAR model
- Title:
- Unnamed
- Year:
- 2 015
- Reference Type:
- publication
- Title:
- A conceptual framework for predicting toxicity of reactive chemicals: Models for soft electrophilicity
- Author:
- Schultz, T.W., Carlson. R.E., Cronin, M.T.D., Hermens, J.L.M., Johnson, R., O'Brien, P.J., Roberts, D.W., Siraki, A., Wallace, K.D. and Veith, G.D.
- Year:
- 2 006
- Bibliographic source:
- SAR QSAR in Environmental Research 17: 413-428.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR Toolbox Version 3.3.5.17
- Principles of method if other than guideline:
- This grouping method contains simple categories for estrogen receptor (ER) binding. This method is relevant for reproductive toxicity endpoints in fish and mammals.
- GLP compliance:
- no
- Remarks:
- not applicable. QSAR model,Estrogen Receptor Binding method, relevant for reproductive toxicity endpoints in fish and mammals.
- Limit test:
- no
Test material
- Reference substance name:
- Sodium O-isobutyl dithiocarbonate
- EC Number:
- 246-805-2
- EC Name:
- Sodium O-isobutyl dithiocarbonate
- Cas Number:
- 25306-75-6
- Molecular formula:
- C5H10OS2.Na
- IUPAC Name:
- sodium [(2-methylpropoxy)methanethioyl]sulfanide
- Test material form:
- solid: bulk
- Details on test material:
- SIBX/Sodium O-isobutyl dithiocarbonate is produced by the reaction of an isobutyl alcohol with sodium hydroxide to form alcoholate and subsequently adding carbon disulfide to form SIBX/ Sodium O-isobutyl dithiocarbonate.
SIBX/Sodium O-isobutyl dithiocarbonate contains 2-methylpropan-1-ol l/isobutyl alcohol (CAS number 78-83-1) and sodium hydroxide (CAS number 1310-73-2) which are an integral part of the substance.
2-methylpropan-1-ol l/ isobutyl alcohol (CAS number 78-83-1) and sodium hydroxide (CAS number 1310-73-2) are both reagents used in the manufacture of SIBX/Sodium O-isobutyl dithiocarbonate. Therefore, 2-methylpropan-1-ol l/ isobutyl alcohol (CAS number 78-83-1) and sodium hydroxide (CAS number 1310-73-2) need to be considered in the assessment of SIBX/Sodium O-isobutyl dithiocarbonate.
CAS name: isobutyl alcohol
EC / List name: 2-methylpropan-1-ol
IUPAC name: 2-methylpropan-1-ol
EC / List no.: 201-148-0
CAS no.: 78-83-1
CAS name: sodium hydroxide
EC / List name: Sodium hydroxide
IUPAC name: sodium hydroxide
EC / List no.: 215-185-5
CAS no.: 1310-73-2
Constituent 1
Test animals
- Species:
- other: fish (trout) and mammals.
- Strain:
- other: QSAR model
- Sex:
- not specified
Administration / exposure
- Route of administration:
- other: QSAR model
- Vehicle:
- other: QSAR model
- Details on exposure:
- Estrogen receptor (ER) binding is a molecular initiating event much like protein binding that leads to a series of adverse outcomes, which are typically considered reproductive and development hazards. It is an endpoint where several comprehensive databases exist, which has lead to the development of several approaches for using (Q)SARs to predict ER-binding and possible endocrine disruption .
- Analytical verification of doses or concentrations:
- not specified
- Duration of treatment / exposure:
- Estrogen receptor (ER) binding is a molecular initiating event much like protein binding that leads to a series of adverse outcomes, which are typically considered reproductive and development hazards. It is an endpoint where several comprehensive databases exist, which has lead to the development of several approaches for using (Q)SARs to predict ER-binding and possible endocrine disruption .
Doses / concentrations
- Remarks:
- Doses / Concentrations:
Basis:
other: QSAR model
- Control animals:
- not specified
Examinations
- Parental animals: Observations and examinations:
- Estrogen receptor (ER) binding is a molecular initiating event much like protein binding that leads to a series of adverse outcomes, which are typically considered reproductive and development hazards. It is an endpoint where several comprehensive databases exist, which has lead to the development of several approaches for using (Q)SARs to predict ER-binding and possible endocrine disruption .
Results and discussion
Results: P0 (first parental generation)
General toxicity (P0)
- Clinical signs:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Body weight and weight changes:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Food consumption and compound intake (if feeding study):
- no effects observed
- Description (incidence and severity):
- QSAR model
- Organ weight findings including organ / body weight ratios:
- no effects observed
- Histopathological findings: non-neoplastic:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Other effects:
- no effects observed
- Description (incidence and severity):
- Test substance intake: QSAR model
Reproductive function / performance (P0)
- Reproductive function: oestrous cycle:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Reproductive function: sperm measures:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Reproductive performance:
- no effects observed
- Description (incidence and severity):
- QSAR model
Details on results (P0)
1.1. CAS number: 25306-75-6
1.2. Chemical name(s):
carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
sodium o-isobutyl dithiocarbonate
sodium o-(2-methylpropyl) carbonodithioate
carbonic acid, dithio-, o-isobutyl ester, sodium salt
sodium isobutyl xanthate
1.3. Structure codes:
a. SMILES: CC(C)COC(=S)S{-}.[Na]{+}
1.4. Profiling results:
-DNA binding by OECD -No alert found
-Est rogen Receptor Binding-Non binder, non cyclic structure
-OECD HPV Chemical Categories-Not categorized
-Protein binding by OECD-No alert found
Effect levels (P0)
- Dose descriptor:
- other: Relative ERBA (Estrogen Receptor Binding Affinity)
- Effect level:
- < -3 other: Log RBA(Relative Binding Affinities )
- Based on:
- other: Estrogen receptor (ER) binding
- Sex:
- not specified
- Basis for effect level:
- other: see 'Remark'
- Remarks on result:
- other: Generation: QSAR model (migrated information)
Results: F1 generation
General toxicity (F1)
- Clinical signs:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Mortality / viability:
- no mortality observed
- Description (incidence and severity):
- QSAR model
- Body weight and weight changes:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Sexual maturation:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Organ weight findings including organ / body weight ratios:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Gross pathological findings:
- no effects observed
- Description (incidence and severity):
- QSAR model
- Histopathological findings:
- no effects observed
- Description (incidence and severity):
- QSAR model
Details on results (F1)
1.1. CAS number: 25306-75-6
1.2. Chemical name(s):
carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
sodium o-isobutyl dithiocarbonate
sodium o-(2-methylpropyl) carbonodithioate
carbonic acid, dithio-, o-isobutyl ester, sodium salt
sodium isobutyl xanthate
1.3. Structure codes:
a. SMILES: CC(C)COC(=S)S{-}.[Na]{+}
1.4. Profiling results:
-DNA binding by OECD -No alert found
-Est rogen Receptor Binding-Non binder, non cyclic structure
-OECD HPV Chemical Categories-Not categorized
-Protein binding by OECD-No alert found
Effect levels (F1)
- Remarks on result:
- other: no effects observed
Overall reproductive toxicity
- Reproductive effects observed:
- not specified
Any other information on results incl. tables
This grouping method contains simple categories for estrogen receptor (ER) binding. This method is relevant for reproductive toxicity endpoints in fish and mammals.
Non-binder, impaired OH or NH2 group
Non-binder without OH or NH2 group
Non-binder, non-cyclic structure
Non-binder, MW > 500
Non-binder, non-cyclic structure– chemicals without cycles and MW =<500
Non-ER binder due to non-cyclic molecular structure.
Estrogen receptor (ER) binding is a molecular initiating event much like protein binding that leads to a series of adverse outcomes, which are typically considered reproductive and development hazards. It is an endpoint where several comprehensive databases exist, which has lead to the development of several approaches for using (Q)SARs to predict ER-binding and possible endocrine disruption .
Popular among these are the “four phase” assessment that includes Comparative Molecular Field Analysis (CoMFA) and the Common Reactivity Pattern Approach (COREPA)
Since the RE-binding is a receptor mediated event, particular organic functional groups, size and shape are critical to binding potency.
Sodium O-isobutyl dithiocarbonate have a molecular weight of less than 500, but do not possess a cyclic structure is reported to non-binders to the receptor and therefore Sodium O-isobutyl dithiocarbonate (SIBX) does not cause reproductive toxicity.
Applicant's summary and conclusion
- Conclusions:
- Non-ER binder due to non-cyclic molecular structure. Sodium O-isobutyl dithiocarbonate have a molecular weight of less than 500, but do not possess a cyclic structure is reported to non-binders to the receptor and therefore Sodium O-isobutyl dithiocarbonate (SIBX) does not cause reproductive toxicity.
- Executive summary:
Sodium O-isobutyl dithiocarbonate have a molecular weight of less than 500, but do not possess a cyclic structure is reported to non-binders to the receptor and therefore Sodium O-isobutyl dithiocarbonate (SIBX) does not cause reproductive toxicity.
1.1. CAS number: 25306-75-6
1.2. Chemical name(s):
carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
sodium o-isobutyl dithiocarbonate
sodium o-(2-methylpropyl) carbonodithioate
carbonic acid, dithio-, o-isobutyl ester, sodium salt
sodium isobutyl xanthate
1.3. Structure codes:
a. SMILES: CC(C)COC(=S)S{-}.[Na]{+}
1.4. Profiling results:
-DNA binding by OECD -No alert found
-Est rogen Receptor Binding-Non binder, non cyclic structure
-OECD HPV Chemical Categories-Not categorized
-Protein binding by OECD-No alert found
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