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Boiling point

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Endpoint:
boiling point
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Study period:
1997
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study
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
Qualifier:
equivalent or similar to guideline
Guideline:
other: OECD Guideline 104 (Vapour Pressure Curve)
Principles of method if other than guideline:
other: measured
GLP compliance:
no
Type of method:
dynamic method
Remarks:
under Nitrogen
Boiling pt.:
231.43 °C
Atm. press.:
1 013.25 hPa
Remarks on result:
other: extrapolated value
Boiling pt.:
231.22 °C
Atm. press.:
1 004.68 hPa
Conclusions:
The value of the boiling point was extrapolated to 231.43°C at 1013.25 hPa and determined to be 231.22°C at 1004.68 hPa.
Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1997
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose for cross-reference:
reference to same study
Qualifier:
equivalent or similar to guideline
Guideline:
other: OECD Guideline 104 (Vapour Pressure Curve)
Principles of method if other than guideline:
other: measured
GLP compliance:
no
Type of method:
dynamic method
Remarks:
under Nitrogen
Boiling pt.:
231.43 °C
Atm. press.:
1 013.25 hPa
Remarks on result:
other: extrapolated value
Boiling pt.:
231.22 °C
Atm. press.:
1 004.68 hPa
Conclusions:
The value of the boiling point was extrapolated to 231.43°C at 1013.25 hPa and determined to be 231.22°C at 1004.68 hPa.

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 boiling point was assessed using test guideline equivalent or similar to OECD 104. The value of the boiling point was extrapolated to 231.43°C at 1013.25 hPa and determined to be 231.22°C at 1004.68 hPa.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
231.43 °C

Additional information