di-, tri- and tetrachlorotetradecane

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

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

Adequacy of study:

key study

Justification for type of information:

End points of target substance di-, tri-, tetra- chlorotetradecane can be read across from source substance Alkanes, C14-17, chloro EC number: 287-477-0 | CAS number: 85535-85-9. This due to the following comparison:
1) di-, tri-, tetra- chlorotetradecane components make up the C14 content found in Alkanes, C14-17, chloro. It is therefore logical that di-, tri-, tetra- chlorotetradecane has been tested as a component of the larger group Alkanes, C14-17, chloro EC number: 287-477-0
2) The target and read-across molecules are both straight chain and therefore it is considered there are no major difference in steric hindrance between the substances (due to branched chain structures)
3) The functional groups are consistent between the target and read across substances, both are predominantly chlorinated alkanes

The degree of chlorination can affect the (eco)toxicology and physicochemical properties of the substance. The Substance Evaluation Conclusion Document for Medium-chain chlorinated paraffins /
alkanes, C14-17, chloro, EC No 287-477-0, CAS No 85535-85-9 conducted by evaluating members state United Kingdom (2019) https://echa.europa.eu/documents/10162/a72b228a-e417-5b53-b2b9-3b45c8e6eec5 includes direct comparisons of chlorinated alkanes with varying carbon chain lengths and chlorination for physical chemical tests and biodegradability screening tests. Examples include trend in Log Kow increasing with carbon chain length and vapour pressure decreasing with increased chlorination. A trend in biodegradation studies was also noted, increased chain length and chlorination severely disrupted the biodegradation processes.

To increase the accuracy of the read across, studies used from the Alkanes, C14-17, chloro REACH dossier will only include studies that used C14 components and similar levels of chlorination to di-, tri-, tetra- chlorotetradecane – 35 to 52 % chlorination.

For the above reasons the required endpoint is sufficiently covered by the testing on the read across substance Alkanes, C14-17, chloro EC number: 287-477-0 and the hazard adequately assessed. It is therefore considered that further testing is not required.

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Type:

log Pow

Partition coefficient:

> 5.88 - < 6.82

Temp.:

18.7 °C

pH:

ca. 6

Remarks on result:

other:

Remarks:

C14 50% Cl.

Conclusions:

The calculated weighted average log KOW (log KOW,Av) value for triplicate experimental set-ups was 6.58 with a standard deviation of 0.09. The experimental values are in agreement with the lower range of predicted KOW values by others. The log KOW values of C14 with different chlorine numbers varied between 5.98 and 6.96, and showed no trend with the chlorine number.

Executive summary:

No study has been reported for di-, tri-, tetra- chlorotetradecane, but data have been reported for the principal constituents of di-, tri-, tetra- chlorotetradecane that are found in the similar substance Alkanes, C14-17, chloro. However, as Alkanes, C14-17, chloro contains a broad range of chloro-alkanes, only reports using test material containing C14 chloro-alkanes and similar levels of chlorination (35 to 52 % chlorination) have been used for the purposes of read across.

The calculated weighted average log KOW (log KOW,Av) value for triplicate experimental set-ups was 6.58 with a standard deviation of 0.09. The experimental values are in agreement with the lower range of predicted KOW values by others. The log KOW values of C14 with different chlorine numbers varied between 5.98 and 6.96, and showed no trend with the chlorine number. Refer to endpoint usmmary for log Pow of di-, tri-, tetra- chlorotetradecane.

Description of key information

 Taking into account key and supporting studies, the geometric mean was calculated from the results using C14, 42% Cl = 6.95; C14, 57% Cl = 6.37; C16, 35% Cl = 4.7 -8.3; C14-17, 45% Cl = 5.52 -8.21; C14-17, 52% Cl = 5.47 -8.01.  
    
    

Average of each range middle = 6.6 log Pow





  
  

 Average of each range middle = 6.6 log Pow






Using read across, it can be concluded di-, tri-, tetra- chlorotetradecane would have a log Pow of circa 6.6




  
  


Using read across, it can be concluded di-, tri-, tetra- chlorotetradecane would have a log Pow of circa 6.6








 

Key value for chemical safety assessment

Log Kow (Log Pow):

6.6

at the temperature of:

20 °C

Additional information

The octanol-water partition coefficient of two C16 chlorinated paraffins was determined by high-performance liquid chromatography (HPLC) using ¹⁴C-labelled materials. The log Kow value for the 35% chlorinated paraffin was range 4.7-8.3 (Fisk et al. 1998).

 

Using reversed phase high performance thin layer chromatography, the octanol-water partition coefficients for components of two MCCPs have been determined. The derived partition coefficients, expressed as log Pow values, varied from 5.52-8.21 and between 5.47-8.01 for the 45% and 52% chlorinated C14-17 paraffins, respectively (Renberg et al. 1980).

 

Log Kow values of 6.95 for a C14 chlorinated paraffin (42% chlorinated), 6.37 for a C14 chlorinated paraffin (57% chlorinated), have been calculated using the CLOGP 3.4 computer program (BUA, 1992).

 

Overall, a log Kow value of 6.6 (geometric mean) will be used as a representative value.