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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Toxicity to reproduction

Currently viewing:

Administrative data

Endpoint:
two-generation reproductive toxicity
Remarks:
other: QSAR Estrogen Receptor Binding method
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:
2015
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:
2006
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.
Estrogen receptor (ER) binding is a molecular initiating event much like protein binding. 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 subsequent endocrine disruption.

The incorporated Toolbox ER binding profiling scheme is based on structural and parametric rules extracted from literature sources and supported by experimental data . The ER-binding profiler clasifies chemicals as non binders or binders depending on molecular weight (MW) and structural characteristics of the chemicals:
1. Very strong binders: Chemicals with MW between 200 and 500 Da and two rings with a hydroxyl group connected to each of them.
2.Strong binders: Chemicals with at least one 5-or 6-members carbon ring with an unhindered hydroxyl or amino group and MW between 200 and 500 Da;
3.Moderate binders: Chemicals with at least one 5-or 6-members carbon ring with an unhindered hydroxyl or amino group and MW between 170 and 200 Da;
4. Weak binders: Chemicals with at least one 5-or 6-members carbon ring with an unhindered hydroxyl or amino group and MW less than 170 Da;

If the target chemical does not meet some of the structural and parametric requirements listed above it is classified as Non binder:
Non binder with impaired hydroxyl or amino group;
Non binder, MW more than 500 Da;
Non binders without hydroxyl or amino group;
Non-binder, non-cyclic.

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

Constituent 1
Chemical structure
Reference substance name:
S-allyl O-pentyl dithiocarbonate
EC Number:
220-977-9
EC Name:
S-allyl O-pentyl dithiocarbonate
Cas Number:
2956-12-9
Molecular formula:
C9H16OS2
IUPAC Name:
(pentyloxy)(prop-2-en-1-ylsulfanyl)methanethione

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)

S-allyl o-pentyl 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 S-allyl o-pentyl dithiocarbonate does not cause reproductive toxicity.
1.1. CAS number:
2956-12-9
1.2. Other regulatory numbers:
Not reported
1.3. Chemical name(s):
carbonodithioic acid, o-pentyl s-2-propenyl ester
s-allyl o-pentyl dithiocarbonate
o-pentyl s-prop-2-en-1-yl carbonodithioate
carbonic acid, dithio-, s-allyl o-pentyl ester
xanthic acid, pentyl-, allyl ester
1.4. Structure codes:
a. SMILES:
CCCCCOC(=S)SCC=C
1.5. 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
Protein binding potency
Not possible to classify according to these rules (GSH)
Superfragments
No superfragment
Toxic hazard classification by Cramer (original)
High (Class III)
US-EPA New Chemical Categories
Not categorized





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

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)

S-allyl o-pentyl 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 S-allyl o-pentyl dithiocarbonate does not cause reproductive toxicity.
1.1. CAS number:
2956-12-9
1.2. Other regulatory numbers:
Not reported
1.3. Chemical name(s):
carbonodithioic acid, o-pentyl s-2-propenyl ester
s-allyl o-pentyl dithiocarbonate
o-pentyl s-prop-2-en-1-yl carbonodithioate
carbonic acid, dithio-, s-allyl o-pentyl ester
xanthic acid, pentyl-, allyl ester
1.4. Structure codes:
a. SMILES:
CCCCCOC(=S)SCC=C
1.5. 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
Protein binding potency
Not possible to classify according to these rules (GSH)
Superfragments
No superfragment
Toxic hazard classification by Cramer (original)
High (Class III)
US-EPA New Chemical Categories
Not categorized





Effect levels (F1)

Remarks on result:
other: S-allyl O-pentyl dithiocarbonate have a molecular weight of less than 500, but do not possess a cyclic structure is reported to non-binders to the receptor

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.

S-allyl O-pentyl dithiocarbonate have a molecular weight of less than 500, but do not possess a cyclic structure is reported to non-binders to the receptorand therefore S-allyl O-pentyl dithiocarbonate does not cause reproductive toxicity.

Applicant's summary and conclusion

Conclusions:
Non-ER binder due to non-cyclic molecular structure S-allyl O-pentyl 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 S-allyl O-pentyl dithiocarbonate does not cause reproductive toxicity.
Executive summary:

Non-ER binder due to non-cyclic molecular structure. S-allyl O-pentyl dithiocarbonatehave a molecular weight of less than 500, but do not possess a cyclic structure is reported to non-binders to the receptor and therefore S-allyl O-pentyl dithiocarbonatedoes not cause reproductive toxicity.

1.1. CAS number:

2956-12-9

1.2. Other regulatory numbers:

Not reported

1.3. Chemical name(s):

carbonodithioic acid, o-pentyl s-2-propenyl ester

s-allyl o-pentyl dithiocarbonate

o-pentyl s-prop-2-en-1-yl carbonodithioate

carbonic acid, dithio-, s-allyl o-pentyl ester

xanthic acid, pentyl-, allyl ester

1.4. Structure codes:

a. SMILES:

CCCCCOC(=S)SCC=C

1.5. 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

Protein binding potency

Not possible to classify according to these rules (GSH)

Superfragments

No superfragment

Toxic hazard classification by Cramer (original)

High (Class III)

US-EPA New Chemical Categories

Not categorized