Physicochemical and biochemical properties for the dialkyl phthalates

Area of Science:

• Environmental Chemistry
• Computational Chemistry

Background:

• Phthalate esters are widely used, raising concerns about their environmental impact and physicochemical properties.
• Accurate prediction of phthalate ester properties is crucial for risk assessment and environmental monitoring.

Purpose of the Study:

• To calculate Abraham descriptors for 40 phthalate esters.
• To demonstrate the utility of these descriptors for predicting various physicochemical and biochemical properties.
• To highlight potential inaccuracies in existing literature values for phthalate ester properties.

Main Methods:

• Calculation of Abraham descriptors using experimental data.
• Inclusion of water-solvent partition coefficients, HPLC, and GC retention times.
• Example calculation of properties for dinonyl phthalate.

Main Results:

• Abraham descriptors were successfully calculated for 40 phthalate esters.
• The descriptors enable straightforward calculation of numerous physicochemical and biochemical properties.
• Dinonyl phthalate properties were calculated as an example.
• Potential inaccuracies in previously reported air-water partition coefficients for higher phthalates were identified.

Conclusions:

• Abraham descriptors provide a powerful and simplified approach to predicting phthalate ester properties.
• The methodology offers a consistent way to estimate a wide range of chemical characteristics.
• Re-evaluation of existing literature data for phthalate ester partition coefficients is warranted.