Substance Properties from QSARs and Read-Across Services
Quantitative Structure-Activity Relationships, or QSARs, are mathematical relationships between the chemical structure of a substance and its properties. add energy has a leading position in these highly scientific matters.
QSARs can be used to predict a wide range of physical, biological, and environmental properties thereby reducing or even eliminating the need for costly laboratory tests.
The use of QSARs is encouraged under REACH legislation. REACH also promotes the concept of minimizing laboratory testing on substances by using literature search and read-across methods.
QSARs are available for marine toxicity, terrestrial animal toxicity, biodegradability, bioaccumulation, and various physical properties such as solubility, surface tension, vapor pressure, and partition coefficient.
In the example below, the bioaccumulation potential, as indicated by the octanol-water partition coefficient (Log Pow), is shown for four chemicals. As seen in the Average Deviation column of the table, QSARs provide good agreement with experimental results, especially when several QSARs are used in combination.
Experimental Versus QSAR Values for Log Pow:
| Substance | Experimental | QSAR1 | QSAR2 | QSAR3 | Av. Dev. |
| Ethylene glycol | -1.36 | -1.37 | -0.95 | -1.20 | 0.19 |
| 2-Ethyl hexylamine | 2.82 | 2.91 | 2.31 | 2.73 | -0.17 |
| 1,4-Dibromobenzene | 3.79 | 3.87 | 3.56 | 3.77 | -0.06 |
| n-Heptane | 4.66 | 4.16 | 3.78 | 4.32 | -0.57 |
Literature Search and Read-Across Methods
add energy has access to scientific databases which allow it to conduct literature searches for scientific data related to HOCNF and REACH compliance. Read—across methods refers to the concept that substances with similar chemical structures have similar properties. For example if there is no available data on a given C16 alcohol, then under REACH, structurally similar C12 and C14 alcohols could be used to meet certain registration requirements.
If you would like to know more about this solution and what value it could mean to you and your company, please call Dr. Maja-Lena Brännvall in add energy on telephone +47 51 95 00 07 or on e-mail Maja-Lena Brännvall.
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