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EC number: 905-357-4
CAS number: -
For Geranyl Isobutyrate MCS the following results were derived:
Guideline / Method
Read across from Citronellyl butyrate
48-h EC50: 0.41 mg/L
Key study, Rel. 2. Value derived from read-across to Citronellyl butyrate (CAS# 141-16-2) tested in an OECD TG 202.
Green algae (P. subcapitata)
72-h ErC50: >0.16 mg/L
72-h ErC10: 0.083 mg/L
72 -h NOErC: 0.043 mg/L
Key study, Rel. 2. Values derived from read-across to Citronellyl butyrate (CAS# 141-16-2) tested in an OECDTG 201.
The aquatic toxicity is assessed based on read-across from Citronellyl
butyrate to Geranyl Isobutyrate.The
executive summaries are presented in the Enpoint summaries of aquatic
invertebrates and toxicity to aquatic algael. The read across rationale
is presented below.
Aquatic toxicity ofGeranyl Isobutyrate MCS based on read
across from data available for Citronellyl butyrate (CAS# 141-16-2).
Introduction and hypothesis for the analogue approach
Geranyl Isobutyrate MCS is a multi-constituent substance for
which ca. 98.4% of the constituents are identified. The substance
contains 4 constituents, all of which are Isobutyrate esters of a
3,7-dimethyloctanol chain containing no, 1 or 2 non-conjugated double
bonds. About 70% of the known composition consists of 2 isomers of
Geranyl Isobutyrate ‘mono’ with 2 non-conjugated double bonds, about
25% is Citronellyl Isobutyrate with 1 double bond, and a remaining <5%
consists of another Citronellyl-like component with no double bond.
For Geranyl Isobutyrate MCS there are no experimental aquatic
toxicity data available.In
accordance with Article 13 of REACH, lacking information can be
generated whenever possible by means other than experimental testing,
i.e. applying alternative methods such as in vitro tests, QSARs,
grouping and read-across.For assessing the aquatic
toxicity of Geranyl Isobutyrate MCS, the analogue approach is selected
because for a close structural analogue, Citronellyl butyrate,
experimental data is available which can be used for read across
Hypothesis: Geranyl Isobutyrate MCS as a
whole has similar aquatic toxicity potential as Citronellyl butyrate.
butyrate experimental acute and long-term algae and Daphnia data are
available and acute Daphnia. The acute data arein the range of 0.1 -
1.0 mg/L. The one chronic value is in the range of 0.01 - 0.1 mg/L.In
Thealgaetest was performed according to OECD TG 201 (Rel.
1). Algae, at a starting cell concentration of 5E+03 cell/mL
(nominal), were exposed to Citronellyl butyrate as an undiluted
filtrate with a loading rate of 100 mg/L and to dilutions of this
filtrate at 1:22, 1:10, 1:4.6 and 1:2.2. Test substance analysis was
performed on the dilutions 1:10, 1:4.6 and 1:2.2 and on the undiluted
filtrate. The respective measured concentrations were determined to be
0.043, 0.052, 0.063 and 0.16 mg/L. These measured concentrations were
calculated as the geometric mean of the concentrations measured at all
sampling times 0, 24, 48, and 72 hours. After 72 hours exposure, no
statistically significant inhibitory effect on the growth rate of
algae was seen up to and including the test item concentration of
0.043 mg/L. At the test concentrations of 0.052, 0.063 and 0.16 mg/L,
inhibition of growth rates were 3.5%, 5.7% and 34.6%, respectively.
Based on these findings, the 72-h ErC50 and ErC10 values are
determined to be >0.16 and 0.083 mg/L, respectively (based on mean
measured concentrations). The NOErC is 0.043 mg/L. The validity
criteria were met and the study is considered reliable without
TheDaphniatoxicity test was performed according to OECD
TG 202 (Rel. 1). In a 48 h semi-static test daphnids were exposed to
Citronellyl butyrate as an undiluted filtrate with a loading rate of
100 mg/L and to dilutions of this filtrate at 1:22, 1:10, 1:4.6 and
1:2.2. Test substance analysis was performed on the dilutions 1:4.6
and 1:2.2 and on the undiluted filtrate. The respective measured
concentrations were determined to be 0.12, 0.32 and 0.74 mg/L. These
measured concentrations were calculated as the arithmetic mean of the
two geometric means which were determined from the test item
concentrations measured at the start and end of each of the two test
medium renewal periods. After 48 hours of exposure, no immobilized
test organisms were determined in the control and up to and including
the test item concentration of 0.12 mg/L. At the next higher test
concentrations of 0.32 and 0.74 mg/L, 35% and 85% of the daphnids were
immobile. The 48-hour EC50 was calculated to be 0.41 mg/L (95%-C.L:
0.32 - 0.53 mg/L) based on mean measured concentrations. The validity
criteria are met and the study is considered reliable without
Target chemical and source chemical(s)
Chemical structures of the target chemical and the source
chemical are shown in the data matrix, including physico-chemical
properties and available ecotoxicological information. Furthermore, a
full list of constituents of Geranyl Isobutyrate MCS, including
information relevant for read-across, is given in Appendix 1.
Purity / Impurities
NeitherGeranyl Isobutyrate MCS nor Citronellyl butyratecontain
any impurities that are considered to impact the assessment of aquatic
toxicity from read across.
Analogue approach justification
According to Annex XI section 1.5, read across can be used to
replace testing when the similarity can be based on a common backbone
and a common functional group.
Analogue justification:For Geranyl
Isobutyrate MCS the analogueCitronellyl butyrate was selected because
this analogue has the same backbone and functional group and for
Citronellyl butyrate acute oral toxicity information is available.
Structural similarities and differences:Geranyl
Isobutyrate MCS and Citronellyl butyrate both have a
3,7-dimethyloctanol backbone and a butyric ester as a functional
group. The difference is that some constituents in Geranyl Isobutyrate
MCS have 2 double bonds while Citronellyl butyrate has one double bond
in this octanol backbone. The ester bond is conjugated with this one
of these double bonds not presented in the analogue. In addition, the
butyl chain is an isobutyl chain in Geranyl Isobutyrate MCS, while
this is a straight chain in the analogue.
Bioavailability:Based on the chemical
structure and physico-chemical properties Geranyl Isobutyrate MCS and
Citronellyl Butyrate will have the same bioavailability: the log Kows
are all around 5.5
Reactivity:Geranyl Isobutyrate MCS and
Citronellyl butyrate are expected to have the same reactivity based on
being butyricesters. Geranyl Isobutyrate MCS and the constituents with
a conjugated ester bond are expected to hydrolyse faster than the ones
without such a conjugated ester bond.
of the effect values to Geranyl Isobutyrate MCS from Citronellyl
A log Kow correction is not needed because the estimated log Kow of
Geranyl Isobutyrate MCS and Citronellyl butyrate are around 5.5. They
also have the same molecular weight.
Uncertainty of the prediction:The Geranyl
Isobutyrate MCS, due to the position of the two non-conjugated double
bonds, belong, according to ECOSAR to the toxicity class of
‘allyl/vinyl esters’. The ‘Citronellyl-like’ structures are situated
in the latter toxicity class. This results in minimally higher ECx
values for these ‘Citronellyl-like’ structures but at this fairly high
log Kow values (around 5.5) the difference in toxicity will be
relevant information on physico-chemical properties and
ecotoxicological characteristics are presented in the data matrix
for hazard assessment and risk assessment
experimental aquatic toxicity information is available.When
using read across the result derived should be applicable for C&L
and/or risk assessment and be presented with adequate and reliable
documentation. The latter documentation is presented in the current
document. For Citronellyl butyratethe
lowest acute effect value is 0.41 mg/L (daphnids), while for algae a >
0.16 mg/l was derived. The only chronic effect value is a NOErC is
0.083 mg/L (algae). These results can be directly used for Geranyl
conclusion on hazard and risk assessment:
Geranyl Isobutyrate MCS has an acute Daphnia EC50 of 0.41 mg/l and for
acute and long-term algae EC50 and NOErC of > 0.16 and 0.083 mg/l,
matrix presenting the information relevant for read across to Geranyl
Isobutyrate MCS from Citronellyl butyrate.
Geranyl Isobutyrate MCS
For a full list of constituents, see Appendix 1.
48-h EC50 (mg/L)
72-h ErC50 (mg/L)
72-h ErC10 (mg/L)
72-h NOErC (mg/L)
Appendix 1:Overview of data available for the different
constituents of Geranyl Isobutyrate MCS, and the structural analogue
Geranyl Isobutyrate ‘mono’
Minor Citronellyl-like constituent
% in product
48 mg/L (WoE) *
Aquatic algae (mg/L)
ca. 48 mg/L (WoE) *
- Daphnia acute
- Algae acute
- Algae chronic
* Data taken from ECHA website
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