Structure-flammability relationship study of phosphoester dimers by MLR and PLS

Abstract

Abstract Polyphosphonates and polyphosphates having good flame retardancy represent an important class of organophosphorus based polymer additives. In this analysis the flammability of 28 previously synthesized polyphosphoesters, modelled as dimmers, was explored using the multiple linear regression (MLR) and Partial Least Square (PLS) methodology. The statistical quality of the final MLR and PLS models was estimated using the following parameters: the squared correlation coefficient ( r t r a i n i n g 2= 0.917 and 0.976), the training root-mean-square errors (RMSEtr = 0.029 and 0.016) and the leave-seven-out cross-validation correlation coefficient ( q L 7 O 2= 0.748 and 0.881), respectively. External validation was checked for a test set of seven compounds using several criteria. The MLR models had somewhat inferior fitting results. The final MLR and PLS models can be used for the estimation of limiting oxygen index (LOI) values of new polyphosphoester structures. The presence of phosphonate groups and increasing molecular branching in an isomeric series favour the dimer flammability.

Keywords

• quantitative structure-property relationships
• polyphosphonate
• polyphosphate
• limiting oxygen index
• flame retardancy