Individual chemical analyses with the outcome can be used to determine whether the mixture of chemicals is positively or negatively related to the outcome. The constraint whether the overall mixture effect, \(\beta_1\), is positive or negative is controlled by b1.pos argument in estimate.wqs. The b1.pos argument is TRUE if the overall chemical mixture effect is positively related to the outcome; otherwise, it is negatively related to the outcome.
For each analysis, the outcome is regressed on the log of the observed values for each chemical and any other covariates Z, if they exist. This was accomplished using glm2. We summarized the results by recording the chemical name, estimating the log chemical effect and its standard error on the outcome, and using the Akaike Information Criterion (AIC) to indicate model fit.
By looking at the output, one can decide whether the chemical mixture is positive or negative. Generally, if the sign of estimates is mainly positive, we would decide to make b1.pos in estimate.wqs to be TRUE. This is just one approach to determine the direction of this constraint. Alternatively, one can conduct a WQS analysis for the positively related chemicals and another WQS analysis for the negatively related chemicals.