Oils, neroli

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

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 adequate and reliable documentation / justification

Remarks:

Neroli Oil is a well-defined NCS (Natural Complex Substance), which is characterized to at least 90%. According to the NCS protocol, the assessment of the biodegradability of such Substances should preferably be based on a constituent approach as Ready biodegradation test have been developed for single substances. If more than 75% of the constituents of the NCS are readily biodegradable, the NCS itself is considered to be readily biodegradable as well.

Justification for type of information:

1. SOFTWARE
VEGA (version 1.1.4)

2. MODEL (incl. version number)
VEGA Ready Biodegradability model (v1.0.9)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation is used to input (see attached QPRF).

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Data source

Reference

Reference Type:

other: QSAR Model

Title:

VEGA Ready Biodegradability model v1.0.9

Author:

https://www.vegahub.eu

Year:

2017

Bibliographic source:

Lombardo A, Pizzo F, Benfenati E, Manganaro A, Ferrari T, Gini G (2014). A new in silico classification model for ready biodegradability, based on molecular fragments. Chemosphere. 108.

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))

Version / remarks:

Guidance on QSAR R.6

Deviations:

yes

Remarks:

QSAR model based on the OECD 301C Modified MITI (I) Test data and provides a qualitative evaluation (binary classification) of ready biodegradability properties.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

(R)-p-mentha-1,8-diene

EC Number:

227-813-5

EC Name:

(R)-p-mentha-1,8-diene

Cas Number:

5989-27-5

Molecular formula:

C10H16

IUPAC Name:

4-isopropenyl-1-methylcyclohexene

Constituent 2

Reference substance name:

Linalool

EC Number:

201-134-4

EC Name:

Linalool

Cas Number:

78-70-6

Molecular formula:

C10H18O

IUPAC Name:

3,7-dimethylocta-1,6-dien-3-ol

Constituent 3

Reference substance name:

Pin-2(10)-ene

EC Number:

204-872-5

EC Name:

Pin-2(10)-ene

Cas Number:

127-91-3

Molecular formula:

C10H16

IUPAC Name:

6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane

Constituent 4

Reference substance name:

Linalyl acetate

EC Number:

204-116-4

EC Name:

Linalyl acetate

Cas Number:

115-95-7

Molecular formula:

C12H20O2

IUPAC Name:

1,5-dimethyl-1-vinylhex-4-en-1-yl acetate

Constituent 5

Reference substance name:

3,7-dimethylocta-1,3,6-triene

EC Number:

237-641-2

EC Name:

3,7-dimethylocta-1,3,6-triene

Cas Number:

13877-91-3

Molecular formula:

C10H16

IUPAC Name:

3,7-dimethylocta-1,3,6-triene

Constituent 6

Reference substance name:

p-menth-1-en-8-ol

EC Number:

202-680-6

EC Name:

p-menth-1-en-8-ol

Cas Number:

98-55-5

Molecular formula:

C10H18O

IUPAC Name:

p-menth-1-en-8-ol

Constituent 7

Reference substance name:

7-methyl-3-methyleneocta-1,6-diene

EC Number:

204-622-5

EC Name:

7-methyl-3-methyleneocta-1,6-diene

Cas Number:

123-35-3

Molecular formula:

C10H16

IUPAC Name:

7-methyl-3-methyleneocta-1,6-diene

Constituent 8

Reference substance name:

Geranyl acetate

EC Number:

203-341-5

EC Name:

Geranyl acetate

Cas Number:

105-87-3

Molecular formula:

C12H20O2

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-yl acetate

Constituent 9

Reference substance name:

Geraniol

EC Number:

203-377-1

EC Name:

Geraniol

Cas Number:

106-24-1

Molecular formula:

C10H18O

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-ol

Constituent 10

Reference substance name:

3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers

EC Number:

230-597-5

EC Name:

3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers

Cas Number:

7212-44-4

Molecular formula:

C15H26O

IUPAC Name:

3,7,11-trimethyldodeca-1,6,10-trien-3-ol

Constituent 11

Reference substance name:

Nerol

EC Number:

203-378-7

EC Name:

Nerol

Cas Number:

106-25-2

Molecular formula:

C10H18O

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-ol

Constituent 12

Reference substance name:

Farnesol

EC Number:

225-004-1

EC Name:

Farnesol

Cas Number:

4602-84-0

Molecular formula:

C15H26O

IUPAC Name:

3,7,11-trimethyldodeca-2,6,10-trien-1-ol

Constituent 13

Reference substance name:

Neryl acetate

EC Number:

205-459-2

EC Name:

Neryl acetate

Cas Number:

141-12-8

Molecular formula:

C12H20O2

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-yl acetate

Constituent 14

Reference substance name:

Pin-2(3)-ene

EC Number:

201-291-9

EC Name:

Pin-2(3)-ene

Cas Number:

80-56-8

Molecular formula:

C10H16

IUPAC Name:

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

Constituent 15

Reference substance name:

Thuj-4(10)-ene

EC Number:

222-212-4

EC Name:

Thuj-4(10)-ene

Cas Number:

3387-41-5

Molecular formula:

C10H16

IUPAC Name:

1-isopropyl-4-methylenebicyclo[3.1.0]hexane

Constituent 16

Reference substance name:

Indole

EC Number:

204-420-7

EC Name:

Indole

Cas Number:

120-72-9

Molecular formula:

C8H7N

IUPAC Name:

1H-indole

Constituent 17

Reference substance name:

Methyl anthranilate

EC Number:

205-132-4

EC Name:

Methyl anthranilate

Cas Number:

134-20-3

Molecular formula:

C8H9NO2

IUPAC Name:

methyl 2-aminobenzoate

Test material form:

other: not applicable for in silico study

Results and discussion

% Degradation

% Degradation 1

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks:

Qualitative result

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Remarks:

Based on the typical values, constituents totalling 93.4% of the composition of Neroli oil are readily biodegradable.

% Degradation 2

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Remarks:

In a worst-case scenario, if it is considered that the constituents for which no conclusions have been reached are non-readily biodegradable and are found at their highest concentration in the Substance, 5.5 % of the Substance will be non-readily biodegradable, constituents totalling 89.19% of the composition of Neroli oil are readily biodegradable.

Any other information on results incl. tables

No study was conducted on the NCS itself.

The Vega Ready Biodegradability model was used to predict the ready biodegradability of the constituents of the test item.

Full details are provided in the QPRF attached.

The results are summurized below :

Target Substance	CAS Number	Prediction
d-Limonene	5989-27-5	Readily Biodegradable
Linalool	78-70-6	Readily Biodegradable
β-pinene	127-91-3	Readily Biodegradable*
Linalyl acétate	115-95-7	Readily Biodegradable
Ocimene	13877-91-3	Readily Biodegradable
α-terpineol	98-55-5	Readily Biodegradable
Myrcene	123-35-3	Readily Biodegradable
Geranyl acetate	105-87-3	Readily Biodegradable
Geraniol	106-24-1	Readily Biodegradable
Nerolidol (trans)	7212-44-4	Readily Biodegradable
Nerol	106-25-2	Readily Biodegradable
Farnesol (trans trans)	4602-84-0	Readily Biodegradable
Neryl acetate	141-12-8	Readily Biodegradable
α-pinene	80-56-8	Readily Biodegradable*
Sabinene	3387-41-5	Prediction not reliable
Indole	120-72-9	Not classifiable: it is not possible to perform an assessment
Methyl anthranilate	134-20-3	Readily Biodegradable
The identified constituents, totalling 93.4% (typical values) of the composition of the substance are readily biodegradable.   In a worst-case scenario, if it is considered that the constituents for which no conclusions have been reached are non-readily biodegradable and are found at their highest concentration in the Substance, 5.5 % of the Substance will be non-readily biodegradable. Therefore, 94.69% - 5.5 % = 89.19% of the Substance is still readily biodegradable.   Neroli Oil is considered as readily biodegradable.

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Interpretation of results:

readily biodegradable

Conclusions:

Neroli oil is considered to be readily biodegradable.

Executive summary:

Neroli oil is a well-defined NCS containing multiple constituents. The ready biodegradation of the substance has been assessed based on its constituents.

If more than 75% of the constituents of the NCS are readily biodegradable, the NCS itself is considered to be readily biodegradable as well. The ready biodegradability has been assessed using the Vega Ready Biodegradability model.

From 89.19% to 93.69% of the Substance is composed of constituents readily biodegradable. Therefore, Neroli Oil is considered as readily biodegradable.