library(pfm) library(testthat) context("Simple PEC soil calculations") test_that("PEC_soil calculates correctly", { # Application of 100 g/ha gives 0.133 mg/kg under default assumptions expect_equal(as.numeric(PEC_soil(100)), 0.1 * 4/3) # or 0.1 mg/kg assuming 25% interception expect_equal(as.numeric(PEC_soil(100, interception = 0.25)), 0.1) # Mixing depth of 1 cm gives five-fold PEC expect_equal(as.numeric(PEC_soil(100, interception = 0.25, mixing_depth = 1)), 0.5) }) test_that("Tier 1 PEC soil example for Pesticide A in EFSA guidance from 2017 can be reproduced", { # Calculate total soil concentrations for tier 1 scenarios # Leaching is calculated from the 5 cm layer to be able to reproduce the # results from the guidance results_pfm_2017 <- PEC_soil(1000, interval = 365, DT50 = 250, t_avg = c(0, 21), scenarios = "EFSA_2017", Kom = 1000, leaching_depth = 5) # From Table G.2, p. 92 results_guidance_2017 <- matrix(c(18.6, 13.0, 9.9, 18.2, 12.7, 9.6), ncol = 3, byrow = TRUE) dimnames(results_guidance_2017) <- list(t_avg = c(0, 21), scenario = c("CTN", "CTC", "CTS")) expect_equal(round(results_pfm_2017, 1)[1, ], results_guidance_2017[1, ]) # I do not get the same TWA concentrations as in the 2017 guidance on p. 92 # Calculate porewater soil concentrations for tier 1 scenarios results_pfm_pw_2017 <- PEC_soil(1000, interval = 365, DT50 = 250, t_av = c(0, 21), Kom = 1000, scenarios = "EFSA_2017", porewater = TRUE, leaching_depth = 5) # From Table I.5, p. 80 results_guidance_pw_2017 <- matrix(c(0.48, 0.60, 0.91, 0.47, 0.58, 0.86), ncol = 3, byrow = TRUE) dimnames(results_guidance_pw_2017) <- list(t_avg = c(0, 21), scenario = c("CLN", "CLC", "CLS")) expect_equal(round(results_pfm_pw_2017, 2)[1, ], results_guidance_pw_2017[1, ]) # Here I also do not get the same TWA concentrations as in the guidance p. 92 }) test_that("Tier 1 PEC soil example for Pesticide A in EFSA guidance from 2015 can be reproduced", { # Calculate total soil concentrations for tier 1 scenarios results_pfm_2015 <- PEC_soil(1000, interval = 365, DT50 = 250, t_avg = c(0, 21), scenarios = "EFSA_2015") # From Table I.5, p. 80 results_guidance_2015 <- matrix(c(22.0, 11.5, 9.1, 21.8, 11.4, 9.0), ncol = 3, byrow = TRUE) dimnames(results_guidance_2015) <- list(t_avg = c(0, 21), scenario = c("CTN", "CTC", "CTS")) expect_equal(round(results_pfm_2015, 1), results_guidance_2015) # Calculate porewater soil concentrations for tier 1 scenarios results_pfm_pw_2015 <- PEC_soil(1000, interval = 365, DT50 = 250, t_av = c(0, 21), Kom = 1000, scenarios = "EFSA_2015", porewater = TRUE) # From Table I.5, p. 80 results_guidance_pw_2015 <- matrix(c(0.76, 0.67, 0.91, 0.75, 0.66, 0.90), ncol = 3, byrow = TRUE) dimnames(results_guidance_pw_2015) <- list(t_avg = c(0, 21), scenario = c("CLN", "CLC", "CLS")) expect_equal(round(results_pfm_pw_2015, 2), results_guidance_pw_2015) }) test_that("Tier 1 PEC soil example for Pesticide F in EFSA guidance from 2015 can be reproduced", { # Parent F # Calculate total and porewater soil concentrations for tier 1 scenarios results_pfm <- PEC_soil(1000, interval = 365, DT50 = 25, t_avg = c(0, 21), scenarios = "EFSA_2015") results_pfm_pw <- PEC_soil(1000, interval = 365, DT50 = 25, t_av = c(0, 21), Kom = 1000, scenarios = "EFSA_2015", porewater = TRUE) # From Table I.14, p. 88 results_guidance <- matrix(c(12.8, 7.7, 6.6, 11.8, 6.8, 5.7), ncol = 3, byrow = TRUE) results_guidance_pw <- matrix(c(0.50, 0.46, 0.71, 0.45, 0.41, 0.60), ncol = 3, byrow = TRUE) # Skip checking dimnames by using expect_equivalent() expect_equivalent(round(results_pfm, 1), results_guidance) expect_equivalent(round(results_pfm_pw, 2), results_guidance_pw) # Metabolite M1 # Calculate total and porewater soil concentrations for tier 1 scenarios # Relative molar mass is 200/300, formation fraction is 0.7 results_pfm <- PEC_soil(200/300 * 0.7 * 1000, interval = 365, DT50 = 100, t_avg = c(0, 21), scenarios = "EFSA_2015") results_pfm_pw <- PEC_soil(200/300 * 0.7 * 1000, interval = 365, DT50 = 100, t_av = c(0, 21), Kom = 10, scenarios = "EFSA_2015", porewater = TRUE) # From Table I.15, p. 88 results_guidance <- matrix(c(7.27, 4.08, 3.38, 7.12, 3.97, 3.26), ncol = 3, byrow = TRUE) results_guidance_pw <- matrix(c(12.93, 10.42, 11.66, 12.58, 10.09, 11.15), ncol = 3, byrow = TRUE) # Skip checking dimnames by using expect_equivalent() expect_equivalent(round(results_pfm, 2), results_guidance) expect_equivalent(round(results_pfm_pw, 2), results_guidance_pw) # Metabolite M2 # Calculate total and porewater soil concentrations for tier 1 scenarios # Relative molar mass is 100/300, formation fraction is 0.7 * 1 results_pfm <- PEC_soil(100/300 * 0.7 * 1 * 1000, interval = 365, DT50 = 250, t_avg = c(0, 21), scenarios = "EFSA_2015") results_pfm_pw <- PEC_soil(100/300 * 0.7 * 1000, interval = 365, DT50 = 250, t_av = c(0, 21), Kom = 100, scenarios = "EFSA_2015", porewater = TRUE) # From Table I.16, p. 89 results_guidance <- matrix(c(5.13, 2.69, 2.13, 5.08, 2.66, 2.10), ncol = 3, byrow = TRUE) results_guidance_pw <- matrix(c(1.61, 1.39, 1.80, 1.60, 1.37, 1.77), ncol = 3, byrow = TRUE) # Skip checking dimnames by using expect_equivalent() expect_equivalent(round(results_pfm, 2), results_guidance) expect_equivalent(round(results_pfm_pw, 2), results_guidance_pw) })