(3R)-3,7-dimethyloct-6-enenitrile

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Remarks:

estimated by calculation

Adequacy of study:

key study

Study period:

2011

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable method

Justification for type of information:

ANALOGUE APPROACH

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The structures of the target and source substances are identical and differ only with respect to the ratio of enantiomers where the target substance is a single pure L-isomer and the source substance is an equimolar mixture of L and D isomers.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
The target substance, L-Citronellyl nitrile, is a mono-constituent substance (EC No. 695-909-8, CAS no. 35931-93-2).
The source substance, DL-Citronellyl nitrile, is a mono-constituent substance (EC No. 257-288-8, CAS no. 51566-62-2).
The source and target substances are both of high purity with a low concentration of impurities.

3. ANALOGUE APPROACH JUSTIFICATION
The read across hypothesis is based on structural similarity where the only difference between target and source molecules is the enantiomeric ratio. In a non-chiral environment the target and source chemicals will have identical properties but in the chiral environment of living organisms the enantiomers may possess different carcinogenicity and teratogenicity (in a chiral environment, stereoisomers might experience selective absorption, protein binding, transport, enzyme interactions and metabolism, receptor interactions, and DNA binding). Therefore, as a precaution for the developmental toxicity endpoint it is suggested that the NOAEL 250 mg/kg bw/day for L-Citronellyl nitrile is used instead of 500 mg/kg bw/day, as it is not known which form is more potent in vivo. All other endpoints are considered to be acceptable for this substance assuming that 50% of the target compound is available in the test material.

4. DATA MATRIX
Please refer to the data matrix included in the read-across justification document attached in Section 13.2.

Reason / purpose for cross-reference:

read-across source

Principles of method if other than guideline:

Calculated using SRC KOCWIN 2.00

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Type:

Koc

Value:

1 909

Temp.:

25 °C

Type:

log Koc

Value:

3.28

Temp.:

25 °C

Validity criteria fulfilled:

not specified

Conclusions:

Koc: 1909
Log Koc: 3.28

Reference 2

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

calculation (if not (Q)SAR)

Remarks:

estimated by calculation

Adequacy of study:

key study

Study period:

2011

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable method

Justification for type of information:

Read-across from supporting substance.

Principles of method if other than guideline:

Calculated using SRC KOCWIN 2.00

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Type:

Koc

Value:

1 909

Temp.:

25 °C

Type:

log Koc

Value:

3.28

Temp.:

25 °C

Validity criteria fulfilled:

not specified

Conclusions:

Koc: 1909
Log Koc: 3.28

Description of key information

This endpoint was fulfilled using read across from 3,7-dimethyloct-6-enenitrile (EC 257-288-8 / CAS 51566-62-2), for which the following results were obtained. The adsorption/desorption coefficient was calculated using SRC KOCWIN 2.00. Koc: 1909; Log Koc: 3.28

Key value for chemical safety assessment

Koc at 20 °C:

1 909

Additional information

[LogKoc: 3.28]